N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

C26H34N4O — CID 42379160

IUPACN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NCCC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)nc2ccccc12
InChIInChI=1S/C26H34N4O/c1-17-21-6-4-5-7-23(21)29-25(28-17)30-14-11-19(12-15-30)24(31)27-13-10-18-8-9-20-16-22(18)26(20,2)3/h4-8,19-20,22H,9-16H2,1-3H3,(H,27,31)/t20-,22-/m0/s1
InChIKeyRKUQNAHETGBBCN-UNMCSNQZSA-N
MW418.59 g/mol
LogP4.65
Rot. Bonds5

About N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide (PubChem CID 42379160) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
PubChem CID42379160
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NCCC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)nc2ccccc12
InChIInChI=1S/C26H34N4O/c1-17-21-6-4-5-7-23(21)29-25(28-17)30-14-11-19(12-15-30)24(31)27-13-10-18-8-9-20-16-22(18)26(20,2)3/h4-8,19-20,22H,9-16H2,1-3H3,(H,27,31)/t20-,22-/m0/s1
InChIKeyRKUQNAHETGBBCN-UNMCSNQZSA-N
XLogP4.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylquinazolin-2-yl)-N-(2-naphthalen-2-ylethyl)piperidine-4-carboxamide
CID 26275494
1-(4-methylquinazolin-2-yl)-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide
CID 98586407
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 28811940
N-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42438176
1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 71710226
1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 650826
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442082
1-(4,7-dimethylquinazolin-2-yl)-N-[(4-phenyloxan-4-yl)methyl]piperidine-4-carboxamide
CID 42246429
N-(2-thiophen-2-ylethyl)-1-(2-thiophen-2-ylquinazolin-4-yl)piperidine-4-carboxamide
CID 133277456
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
1-(6-fluoro-4-methylquinazolin-2-yl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 42275943
1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]piperidine-4-carboxamide
CID 29152457

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide (CID 42379160) is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide is Cc1nc(N2CCC(C(=O)NCCC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)nc2ccccc12.
What is the InChIKey of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide?
The InChIKey is RKUQNAHETGBBCN-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H34N4O/c1-17-21-6-4-5-7-23(21)29-25(28-17)30-14-11-19(12-15-30)24(31)27-13-10-18-8-9-20-16-22(18)26(20,2)3/h4-8,19-20,22H,9-16H2,1-3H3,(H,27,31)/t20-,22-/m0/s1.
What are the key properties of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide?
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide has a molecular weight of 418.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42379160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).