N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide

C27H36N4O3 — CID 42273385

IUPACN-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCOc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1
InChIInChI=1S/C27H36N4O3/c1-29-15-14-24(28-29)27(33)30(2)25(19-20-8-7-11-23(18-20)34-3)21-12-16-31(17-13-21)26(32)22-9-5-4-6-10-22/h4-5,7-8,11,14-15,18,21-22,25H,6,9-10,12-13,16-17,19H2,1-3H3/t22-,25-/m1/s1
InChIKeySMMHTJMWMCWSLW-RCZVLFRGSA-N
MW464.61 g/mol
LogP3.71
Rot. Bonds7

About N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide

N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 42273385) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID42273385
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCOc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1
InChIInChI=1S/C27H36N4O3/c1-29-15-14-24(28-29)27(33)30(2)25(19-20-8-7-11-23(18-20)34-3)21-12-16-31(17-13-21)26(32)22-9-5-4-6-10-22/h4-5,7-8,11,14-15,18,21-22,25H,6,9-10,12-13,16-17,19H2,1-3H3/t22-,25-/m1/s1
InChIKeySMMHTJMWMCWSLW-RCZVLFRGSA-N
XLogP3.71
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42273380
N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190136
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42433571
N-[2-(3-methoxyphenyl)-1-[1-(2-phenylpropanoyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190022
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 25365472
N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42448955
N-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45185640
methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
CID 42319511
N,1-dimethyl-N-[(1S)-1-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]-2-phenylethyl]pyrazole-3-carboxamide
CID 26322216
N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42237070
N-[(1R)-1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42368849
N,1-dimethyl-N-[(1S)-2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]pyrazole-3-carboxamide
CID 42482388

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide (CID 42273385) is N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide is COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1.
What is the InChIKey of N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is SMMHTJMWMCWSLW-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-29-15-14-24(28-29)27(33)30(2)25(19-20-8-7-11-23(18-20)34-3)21-12-16-31(17-13-21)26(32)22-9-5-4-6-10-22/h4-5,7-8,11,14-15,18,21-22,25H,6,9-10,12-13,16-17,19H2,1-3H3/t22-,25-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide?
N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 42273385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).