[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

C27H34N2OS — CID 143893005

IUPAC[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)C2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CC[C@@H](NSc2ccccc2)C1
InChIInChI=1S/C27H34N2OS/c1-26(2)24-18-19-9-7-8-12-23(19)27(26,3)15-16-29(24)25(30)20-13-14-21(17-20)28-31-22-10-5-4-6-11-22/h4-12,20-21,24,28H,13-18H2,1-3H3/t20?,21-,24?,27+/m1/s1
InChIKeyYGHYCJYROYHNNU-RSCDXCQASA-N
MW434.65 g/mol
LogP5.59
Rot. Bonds4

About [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 143893005) has the molecular formula C27H34N2OS and a molecular weight of 434.65 g/mol. Its IUPAC name is [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID143893005
Molecular FormulaC27H34N2OS
Molecular Weight434.65 g/mol
Exact Mass434.24
IUPAC Name[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)C2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CC[C@@H](NSc2ccccc2)C1
InChIInChI=1S/C27H34N2OS/c1-26(2)24-18-19-9-7-8-12-23(19)27(26,3)15-16-29(24)25(30)20-13-14-21(17-20)28-31-22-10-5-4-6-11-22/h4-12,20-21,24,28H,13-18H2,1-3H3/t20?,21-,24?,27+/m1/s1
InChIKeyYGHYCJYROYHNNU-RSCDXCQASA-N
XLogP5.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(3R)-3-(phenylsulfanylamino)cyclopentyl]methanone
CID 143892979
(4-hydroxy-4-methylcyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497640
2-bicyclo[2.2.2]octanyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666319
2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497877
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704
N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide
CID 70666522
(4-methoxycyclohexyl)-[(1S,9S)-1,13,13-trimethyl-4-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497727
(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58375239
ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
CID 58123916
(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
CID 58497726
(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58375097
ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate
CID 143893050

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The IUPAC name of [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 143893005) is [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.
What is the SMILES notation for [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The canonical SMILES for [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is CC1(C)C2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CC[C@@H](NSc2ccccc2)C1.
What is the InChIKey of [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is YGHYCJYROYHNNU-RSCDXCQASA-N. The full InChI is InChI=1S/C27H34N2OS/c1-26(2)24-18-19-9-7-8-12-23(19)27(26,3)15-16-29(24)25(30)20-13-14-21(17-20)28-31-22-10-5-4-6-11-22/h4-12,20-21,24,28H,13-18H2,1-3H3/t20?,21-,24?,27+/m1/s1.
What are the key properties of [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone has a molecular weight of 434.65 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is sourced from PubChem (CID 143893005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).