(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one

C37H48ClN3O6S — CID 142537880

IUPAC(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one
SMILESCC1CCC[C@@H](C(=O)N2CCOCC2)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C
InChIInChI=1S/C37H48ClN3O6S/c1-24-5-3-7-31(36(43)40-15-17-46-18-16-40)30-11-8-28(30)21-41-22-37(14-4-6-26-19-29(38)10-12-32(26)37)23-47-34-13-9-27(20-33(34)41)35(42)39-48(44,45)25(24)2/h9-10,12-13,19-20,24-25,28,30-31H,3-8,11,14-18,21-23H2,1-2H3,(H,39,42)/t24?,25-,28?,30?,31-,37+/m1/s1
InChIKeyKRLPTSFXJDMYDJ-NUMLZQKGSA-N
MW698.33 g/mol
LogP5.58
Rot. Bonds1

About (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one

(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one (PubChem CID 142537880) has the molecular formula C37H48ClN3O6S and a molecular weight of 698.33 g/mol. Its IUPAC name is (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

Compound Name(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one
PubChem CID142537880
Molecular FormulaC37H48ClN3O6S
Molecular Weight698.33 g/mol
Exact Mass697.30
IUPAC Name(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one
SMILESCC1CCC[C@@H](C(=O)N2CCOCC2)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C
InChIInChI=1S/C37H48ClN3O6S/c1-24-5-3-7-31(36(43)40-15-17-46-18-16-40)30-11-8-28(30)21-41-22-37(14-4-6-26-19-29(38)10-12-32(26)37)23-47-34-13-9-27(20-33(34)41)35(42)39-48(44,45)25(24)2/h9-10,12-13,19-20,24-25,28,30-31H,3-8,11,14-18,21-23H2,1-2H3,(H,39,42)/t24?,25-,28?,30?,31-,37+/m1/s1
InChIKeyKRLPTSFXJDMYDJ-NUMLZQKGSA-N
XLogP5.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.33
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one with MolForge

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Related Compounds

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one
CID 154614768
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-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-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine
CID 162091266
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159590750
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(S)-hydroxy-(4-methylpiperazin-1-yl)methyl]-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-16(25),17,19(24)-triene]-15'-one
CID 154614710
(3'R,4S,6'R,7'R,11'S,12'R)-7'-acetyl-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159853028
(7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 155042392
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 154614732
(3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-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-16(25),17,19(24)-triene]-15'-one
CID 155640427
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(morpholin-4-ylmethyl)-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-16(25),17,19(24)-triene]-15'-one
CID 140924885
(3'R,4S,6'R,7'S,9'E,12'S,13'R)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one;(3'R,4S,6'R,7'S,9'E,12'S,13'S)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one
CID 159052668
(7'R)-7-chloro-7'-(methoxymethyl)-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-16(25),17,19(24)-triene]-15'-one
CID 142537833
(3'R,4S,6'R,7'S,11'S,12'R)-7'-[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-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-16(25),17,19(24)-triene]-15'-one
CID 155640446

Frequently Asked Questions

What is the IUPAC name of (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one?
The IUPAC name of (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one (CID 142537880) is (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one.
What is the SMILES notation for (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one?
The canonical SMILES for (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one is CC1CCC[C@@H](C(=O)N2CCOCC2)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C.
What is the InChIKey of (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one?
The InChIKey is KRLPTSFXJDMYDJ-NUMLZQKGSA-N. The full InChI is InChI=1S/C37H48ClN3O6S/c1-24-5-3-7-31(36(43)40-15-17-46-18-16-40)30-11-8-28(30)21-41-22-37(14-4-6-26-19-29(38)10-12-32(26)37)23-47-34-13-9-27(20-33(34)41)35(42)39-48(44,45)25(24)2/h9-10,12-13,19-20,24-25,28,30-31H,3-8,11,14-18,21-23H2,1-2H3,(H,39,42)/t24?,25-,28?,30?,31-,37+/m1/s1.
What are the key properties of (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one?
(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one has a molecular weight of 698.33 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 142537880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).