(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

C34H45ClN2O5S — CID 142537833

IUPAC(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
SMILESCOC[C@@H]1CCCC(C)C(C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)CC1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C34H45ClN2O5S/c1-22-6-4-7-27(19-41-3)29-12-9-26(29)18-37-20-34(15-5-8-24-16-28(35)11-13-30(24)34)21-42-32-14-10-25(17-31(32)37)33(38)36-43(39,40)23(22)2/h10-11,13-14,16-17,22-23,26-27,29H,4-9,12,15,18-21H2,1-3H3,(H,36,38)/t22?,23?,26?,27-,29?,34?/m0/s1
InChIKeyMEUOBDQJOAKDIP-PHRZFAQNSA-N
MW629.26 g/mol
LogP6.37
Rot. Bonds2

About (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

(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 (PubChem CID 142537833) has the molecular formula C34H45ClN2O5S and a molecular weight of 629.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142537833
Molecular FormulaC34H45ClN2O5S
Molecular Weight629.26 g/mol
Exact Mass628.27
IUPAC Name(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
SMILESCOC[C@@H]1CCCC(C)C(C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)CC1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C34H45ClN2O5S/c1-22-6-4-7-27(19-41-3)29-12-9-26(29)18-37-20-34(15-5-8-24-16-28(35)11-13-30(24)34)21-42-32-14-10-25(17-31(32)37)33(38)36-43(39,40)23(22)2/h10-11,13-14,16-17,22-23,26-27,29H,4-9,12,15,18-21H2,1-3H3,(H,36,38)/t22?,23?,26?,27-,29?,34?/m0/s1
InChIKeyMEUOBDQJOAKDIP-PHRZFAQNSA-N
XLogP6.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.26
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-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]-15'-one
CID 175725510
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-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]-15'-one
CID 158994109
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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 155640440
(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
(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'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
(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'S,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-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 154614706
(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
(3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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 159630276
US10821115, Example 100102
CID 138670594

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@H]1CCCC(C)C(C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CC2CCC21)CC1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of (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?
The InChIKey is MEUOBDQJOAKDIP-PHRZFAQNSA-N. The full InChI is InChI=1S/C34H45ClN2O5S/c1-22-6-4-7-27(19-41-3)29-12-9-26(29)18-37-20-34(15-5-8-24-16-28(35)11-13-30(24)34)21-42-32-14-10-25(17-31(32)37)33(38)36-43(39,40)23(22)2/h10-11,13-14,16-17,22-23,26-27,29H,4-9,12,15,18-21H2,1-3H3,(H,36,38)/t22?,23?,26?,27-,29?,34?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.26 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142537833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).