(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane

C43H63ClIN5O8S — CID 159877750

IUPAC(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane
SMILESCI.COCC(COC)N1CCNCC1.COCC[C@@H]1[C@@H](C)C/C=C/C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O
InChIInChI=1S/C33H40ClN3O6S.C9H20N2O2.CH3I/c1-21-5-3-7-28(38)25-10-8-23(25)18-37-19-33(15-4-6-22-17-24(34)9-11-26(22)33)20-43-29-13-12-27(35-31(29)37)32(39)36-44(40,41)30(21)14-16-42-2;1-12-7-9(8-13-2)11-5-3-10-4-6-11;1-2/h3,7,9,11-13,17,21,23,25,30H,4-6,8,10,14-16,18-20H2,1-2H3,(H,36,39);9-10H,3-8H2,1-2H3;1H3/b7-3+;;/t21-,23-,25+,30+,33-;;/m0../s1
InChIKeyNTCZNARFJLLAIC-XLJTVBHUSA-N
MW972.43 g/mol
LogP5.47
Rot. Bonds8

About (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane

(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane (PubChem CID 159877750) has the molecular formula C43H63ClIN5O8S and a molecular weight of 972.43 g/mol. Its IUPAC name is (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane.

Molecular Properties

Compound Name(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane
PubChem CID159877750
Molecular FormulaC43H63ClIN5O8S
Molecular Weight972.43 g/mol
Exact Mass971.31
IUPAC Name(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane
SMILESCI.COCC(COC)N1CCNCC1.COCC[C@@H]1[C@@H](C)C/C=C/C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O
InChIInChI=1S/C33H40ClN3O6S.C9H20N2O2.CH3I/c1-21-5-3-7-28(38)25-10-8-23(25)18-37-19-33(15-4-6-22-17-24(34)9-11-26(22)33)20-43-29-13-12-27(35-31(29)37)32(39)36-44(40,41)30(21)14-16-42-2;1-12-7-9(8-13-2)11-5-3-10-4-6-11;1-2/h3,7,9,11-13,17,21,23,25,30H,4-6,8,10,14-16,18-20H2,1-2H3,(H,36,39);9-10H,3-8H2,1-2H3;1H3/b7-3+;;/t21-,23-,25+,30+,33-;;/m0../s1
InChIKeyNTCZNARFJLLAIC-XLJTVBHUSA-N
XLogP5.47
TPSA148.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.43
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane with MolForge

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Related Compounds

(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane
CID 161386158
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-propan-2-ylpiperazine
CID 158657151
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde
CID 140924831
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 140924766
(3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-7'-(2-morpholin-4-ylethoxy)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 158193160
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 159290478
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-12'-[2-(2-methoxyethoxy)ethyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 159359261
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde
CID 160914059
(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;2-morpholin-4-ylethanamine
CID 158150314
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-12'-(methoxymethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 157265562
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 157123891
(4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 166675392

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane?
The IUPAC name of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane (CID 159877750) is (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane.
What is the SMILES notation for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane?
The canonical SMILES for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane is CI.COCC(COC)N1CCNCC1.COCC[C@@H]1[C@@H](C)C/C=C/C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O.
What is the InChIKey of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane?
The InChIKey is NTCZNARFJLLAIC-XLJTVBHUSA-N. The full InChI is InChI=1S/C33H40ClN3O6S.C9H20N2O2.CH3I/c1-21-5-3-7-28(38)25-10-8-23(25)18-37-19-33(15-4-6-22-17-24(34)9-11-26(22)33)20-43-29-13-12-27(35-31(29)37)32(39)36-44(40,41)30(21)14-16-42-2;1-12-7-9(8-13-2)11-5-3-10-4-6-11;1-2/h3,7,9,11-13,17,21,23,25,30H,4-6,8,10,14-16,18-20H2,1-2H3,(H,36,39);9-10H,3-8H2,1-2H3;1H3/b7-3+;;/t21-,23-,25+,30+,33-;;/m0../s1.
What are the key properties of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane?
(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane has a molecular weight of 972.43 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;1-(1,3-dimethoxypropan-2-yl)piperazine;iodomethane is sourced from PubChem (CID 159877750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).