(11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C34H39N3O2S — CID 98269843

IUPAC(11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCc1cc2c(cc3n2C[C@](C(=O)NC2CCCCCCC2)(c2ccccc2)N([C@H](C)c2ccccc2)C3=O)s1
InChIInChI=1S/C34H39N3O2S/c1-3-28-21-29-31(40-28)22-30-32(38)37(24(2)25-15-9-7-10-16-25)34(23-36(29)30,26-17-11-8-12-18-26)33(39)35-27-19-13-5-4-6-14-20-27/h7-12,15-18,21-22,24,27H,3-6,13-14,19-20,23H2,1-2H3,(H,35,39)/t24-,34-/m1/s1
InChIKeyXLTOTQVPNDHHKU-PBUKZNKTSA-N
MW553.77 g/mol
LogP7.61
Rot. Bonds6

About (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 98269843) has the molecular formula C34H39N3O2S and a molecular weight of 553.77 g/mol. Its IUPAC name is (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name(11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID98269843
Molecular FormulaC34H39N3O2S
Molecular Weight553.77 g/mol
Exact Mass553.28
IUPAC Name(11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCc1cc2c(cc3n2C[C@](C(=O)NC2CCCCCCC2)(c2ccccc2)N([C@H](C)c2ccccc2)C3=O)s1
InChIInChI=1S/C34H39N3O2S/c1-3-28-21-29-31(40-28)22-30-32(38)37(24(2)25-15-9-7-10-16-25)34(23-36(29)30,26-17-11-8-12-18-26)33(39)35-27-19-13-5-4-6-14-20-27/h7-12,15-18,21-22,24,27H,3-6,13-14,19-20,23H2,1-2H3,(H,35,39)/t24-,34-/m1/s1
InChIKeyXLTOTQVPNDHHKU-PBUKZNKTSA-N
XLogP7.61
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Related Compounds

N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 71172027
N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514753
10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514727
N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514742
(11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721297
(11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737459
(11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737487
(11R)-N-cyclohexyl-4-ethyl-10-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721288
(3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704098
N-cycloheptyl-9-oxo-11-phenyl-10-propyl-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 11683477
(11S)-N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721301
(11R)-N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721302

Frequently Asked Questions

What is the IUPAC name of (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 98269843) is (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2C[C@](C(=O)NC2CCCCCCC2)(c2ccccc2)N([C@H](C)c2ccccc2)C3=O)s1.
What is the InChIKey of (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is XLTOTQVPNDHHKU-PBUKZNKTSA-N. The full InChI is InChI=1S/C34H39N3O2S/c1-3-28-21-29-31(40-28)22-30-32(38)37(24(2)25-15-9-7-10-16-25)34(23-36(29)30,26-17-11-8-12-18-26)33(39)35-27-19-13-5-4-6-14-20-27/h7-12,15-18,21-22,24,27H,3-6,13-14,19-20,23H2,1-2H3,(H,35,39)/t24-,34-/m1/s1.
What are the key properties of (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
(11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 553.77 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-cyclooctyl-4-ethyl-9-oxo-11-phenyl-10-[(1R)-1-phenylethyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 98269843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).