1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

C34H50N6O2S — CID 143350192

IUPAC1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
SMILESCSN1CCc2c(nc(C)n2C2C[C@H]3CC[C@@H](C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C34H50N6O2S/c1-23-7-8-28(19-24(23)2)39(34(42)27-11-16-36(17-12-27)26(4)41)15-6-14-38-29-9-10-30(38)21-31(20-29)40-25(3)35-32-22-37(43-5)18-13-33(32)40/h7-8,19,27,29-31H,6,9-18,20-22H2,1-5H3/t29-,30+,31?
InChIKeySEPZYNGOZQFTAS-BETPUDKTSA-N
MW606.88 g/mol
LogP5.29
Rot. Bonds8

About 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (PubChem CID 143350192) has the molecular formula C34H50N6O2S and a molecular weight of 606.88 g/mol. Its IUPAC name is 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
PubChem CID143350192
Molecular FormulaC34H50N6O2S
Molecular Weight606.88 g/mol
Exact Mass606.37
IUPAC Name1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
SMILESCSN1CCc2c(nc(C)n2C2C[C@H]3CC[C@@H](C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C34H50N6O2S/c1-23-7-8-28(19-24(23)2)39(34(42)27-11-16-36(17-12-27)26(4)41)15-6-14-38-29-9-10-30(38)21-31(20-29)40-25(3)35-32-22-37(43-5)18-13-33(32)40/h7-8,19,27,29-31H,6,9-18,20-22H2,1-5H3/t29-,30+,31?
InChIKeySEPZYNGOZQFTAS-BETPUDKTSA-N
XLogP5.29
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.88
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (CID 143350192) is 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is CSN1CCc2c(nc(C)n2C2C[C@H]3CC[C@@H](C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The InChIKey is SEPZYNGOZQFTAS-BETPUDKTSA-N. The full InChI is InChI=1S/C34H50N6O2S/c1-23-7-8-28(19-24(23)2)39(34(42)27-11-16-36(17-12-27)26(4)41)15-6-14-38-29-9-10-30(38)21-31(20-29)40-25(3)35-32-22-37(43-5)18-13-33(32)40/h7-8,19,27,29-31H,6,9-18,20-22H2,1-5H3/t29-,30+,31?.
What are the key properties of 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide has a molecular weight of 606.88 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3,4-dimethylphenyl)-N-[3-[(1R,5S)-3-(2-methyl-5-methylsulfanyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 143350192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).