1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide

C21H29N3O2 — CID 90391813

IUPAC1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(C2C[C@H]3CC[C@@H](C2)N3C(=O)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C21H29N3O2/c1-14-2-4-15(5-3-14)17-12-18-6-7-19(13-17)24(18)21(26)23-10-8-16(9-11-23)20(22)25/h2-5,16-19H,6-13H2,1H3,(H2,22,25)/t17?,18-,19+
InChIKeyWATCRCUHRLCIJM-YQQQUEKLSA-N
MW355.48 g/mol
LogP3.02
Rot. Bonds2

About 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide

1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide (PubChem CID 90391813) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide
PubChem CID90391813
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(C2C[C@H]3CC[C@@H](C2)N3C(=O)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C21H29N3O2/c1-14-2-4-15(5-3-14)17-12-18-6-7-19(13-17)24(18)21(26)23-10-8-16(9-11-23)20(22)25/h2-5,16-19H,6-13H2,1H3,(H2,22,25)/t17?,18-,19+
InChIKeyWATCRCUHRLCIJM-YQQQUEKLSA-N
XLogP3.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide (CID 90391813) is 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide is Cc1ccc(C2C[C@H]3CC[C@@H](C2)N3C(=O)N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide?
The InChIKey is WATCRCUHRLCIJM-YQQQUEKLSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14-2-4-15(5-3-14)17-12-18-6-7-19(13-17)24(18)21(26)23-10-8-16(9-11-23)20(22)25/h2-5,16-19H,6-13H2,1H3,(H2,22,25)/t17?,18-,19+.
What are the key properties of 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide?
1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 90391813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).