(11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide

C31H40N4O3S — CID 170413639

IUPAC(11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1(CCCN(C)CC1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H40N4O3S/c1-21(2)17-25-20-38-28-19-27(29-22(3)9-6-10-23(29)4)32-30(33-28)34-39(36,37)26-12-7-11-24(18-26)31(25)13-8-15-35(5)16-14-31/h6-7,9-12,18-19,21,25H,8,13-17,20H2,1-5H3,(H,32,33,34)/t25-,31?/m1/s1
InChIKeyAIXJGDZGPPKPKA-KZQYXEPFSA-N
MW548.75 g/mol
LogP5.97
Rot. Bonds3

About (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide

(11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide (PubChem CID 170413639) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide.

Molecular Properties

Compound Name(11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide
PubChem CID170413639
Molecular FormulaC31H40N4O3S
Molecular Weight548.75 g/mol
Exact Mass548.28
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1(CCCN(C)CC1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H40N4O3S/c1-21(2)17-25-20-38-28-19-27(29-22(3)9-6-10-23(29)4)32-30(33-28)34-39(36,37)26-12-7-11-24(18-26)31(25)13-8-15-35(5)16-14-31/h6-7,9-12,18-19,21,25H,8,13-17,20H2,1-5H3,(H,32,33,34)/t25-,31?/m1/s1
InChIKeyAIXJGDZGPPKPKA-KZQYXEPFSA-N
XLogP5.97
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide with MolForge

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Related Compounds

(11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide
CID 170417602
tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate
CID 170413805
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170413165
(11R)-6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;hydrochloride
CID 169101970
(11R)-6-(2,6-dimethylphenyl)-12-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;hydrochloride
CID 169093419
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170419522
(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 170402136
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,15,18-pentazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170412281
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416294
(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416092
4-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]butanamide
CID 171463909
(11R)-12-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170405977

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide?
The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide (CID 170413639) is (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide.
What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide?
The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1(CCCN(C)CC1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide?
The InChIKey is AIXJGDZGPPKPKA-KZQYXEPFSA-N. The full InChI is InChI=1S/C31H40N4O3S/c1-21(2)17-25-20-38-28-19-27(29-22(3)9-6-10-23(29)4)32-30(33-28)34-39(36,37)26-12-7-11-24(18-26)31(25)13-8-15-35(5)16-14-31/h6-7,9-12,18-19,21,25H,8,13-17,20H2,1-5H3,(H,32,33,34)/t25-,31?/m1/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide?
(11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide has a molecular weight of 548.75 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide is sourced from PubChem (CID 170413639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).