(3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one

C34H42N2O2 — CID 142078316

IUPAC(3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one
SMILESC=C(N[C@@H](CCC(C)C)C(=O)CN1CCCCC2=CC=CCC=C21)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H42N2O2/c1-26(2)17-22-32(34(37)24-36-23-11-10-15-30-14-8-5-9-16-33(30)36)35-27(3)29-18-20-31(21-19-29)38-25-28-12-6-4-7-13-28/h4-8,12-14,16,18-21,26,32,35H,3,9-11,15,17,22-25H2,1-2H3/t32-/m0/s1
InChIKeySRXQWOPLMAPFQU-YTTGMZPUSA-N
MW510.72 g/mol
LogP7.46
Rot. Bonds12

About (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one

(3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one (PubChem CID 142078316) has the molecular formula C34H42N2O2 and a molecular weight of 510.72 g/mol. Its IUPAC name is (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one.

Molecular Properties

Compound Name(3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one
PubChem CID142078316
Molecular FormulaC34H42N2O2
Molecular Weight510.72 g/mol
Exact Mass510.32
IUPAC Name(3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one
SMILESC=C(N[C@@H](CCC(C)C)C(=O)CN1CCCCC2=CC=CCC=C21)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H42N2O2/c1-26(2)17-22-32(34(37)24-36-23-11-10-15-30-14-8-5-9-16-33(30)36)35-27(3)29-18-20-31(21-19-29)38-25-28-12-6-4-7-13-28/h4-8,12-14,16,18-21,26,32,35H,3,9-11,15,17,22-25H2,1-2H3/t32-/m0/s1
InChIKeySRXQWOPLMAPFQU-YTTGMZPUSA-N
XLogP7.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one?
The IUPAC name of (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one (CID 142078316) is (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one.
What is the SMILES notation for (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one?
The canonical SMILES for (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one is C=C(N[C@@H](CCC(C)C)C(=O)CN1CCCCC2=CC=CCC=C21)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one?
The InChIKey is SRXQWOPLMAPFQU-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H42N2O2/c1-26(2)17-22-32(34(37)24-36-23-11-10-15-30-14-8-5-9-16-33(30)36)35-27(3)29-18-20-31(21-19-29)38-25-28-12-6-4-7-13-28/h4-8,12-14,16,18-21,26,32,35H,3,9-11,15,17,22-25H2,1-2H3/t32-/m0/s1.
What are the key properties of (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one?
(3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one has a molecular weight of 510.72 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-2-yl)-6-methyl-3-[1-(4-phenylmethoxyphenyl)ethenylamino]heptan-2-one is sourced from PubChem (CID 142078316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).