[(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

C27H34N2O2S — CID 143892979

IUPAC[(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
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CC[C@@H](NSc2ccccc2)C1
InChIInChI=1S/C27H34N2O2S/c1-26(2)24-17-21-22(10-7-11-23(21)30)27(26,3)14-15-29(24)25(31)18-12-13-19(16-18)28-32-20-8-5-4-6-9-20/h4-11,18-19,24,28,30H,12-17H2,1-3H3/t18?,19-,24-,27+/m1/s1
InChIKeyKPELNSVIVCBBFL-UXMLTAOHSA-N
MW450.65 g/mol
LogP5.30
Rot. Bonds4

About [(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

[(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 (PubChem CID 143892979) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143892979
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC Name[(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
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CC[C@@H](NSc2ccccc2)C1
InChIInChI=1S/C27H34N2O2S/c1-26(2)24-17-21-22(10-7-11-23(21)30)27(26,3)14-15-29(24)25(31)18-12-13-19(16-18)28-32-20-8-5-4-6-9-20/h4-11,18-19,24,28,30H,12-17H2,1-3H3/t18?,19-,24-,27+/m1/s1
InChIKeyKPELNSVIVCBBFL-UXMLTAOHSA-N
XLogP5.30
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CC[C@@H](NSc2ccccc2)C1.
What is the InChIKey of [(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?
The InChIKey is KPELNSVIVCBBFL-UXMLTAOHSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-26(2)24-17-21-22(10-7-11-23(21)30)27(26,3)14-15-29(24)25(31)18-12-13-19(16-18)28-32-20-8-5-4-6-9-20/h4-11,18-19,24,28,30H,12-17H2,1-3H3/t18?,19-,24-,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 450.65 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143892979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).