N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide

C17H19N5O — CID 99731798

IUPACN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)NC[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1-n1cnnn1
InChIInChI=1S/C17H19N5O/c1-11-2-4-14(8-16(11)22-10-19-20-21-22)17(23)18-9-15-7-12-3-5-13(15)6-12/h2-5,8,10,12-13,15H,6-7,9H2,1H3,(H,18,23)/t12-,13-,15-/m1/s1
InChIKeyCQLOFQNDBXWBMH-UMVBOHGHSA-N
MW309.37 g/mol
LogP1.91
Rot. Bonds4

About N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide

N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide (PubChem CID 99731798) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
PubChem CID99731798
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)NC[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1-n1cnnn1
InChIInChI=1S/C17H19N5O/c1-11-2-4-14(8-16(11)22-10-19-20-21-22)17(23)18-9-15-7-12-3-5-13(15)6-12/h2-5,8,10,12-13,15H,6-7,9H2,1H3,(H,18,23)/t12-,13-,15-/m1/s1
InChIKeyCQLOFQNDBXWBMH-UMVBOHGHSA-N
XLogP1.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731800
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-3-(tetrazol-1-yl)aniline
CID 43789577
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-chloro-5-(tetrazol-1-yl)benzamide
CID 99794196
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
CID 98819419
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide
CID 99794203
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
CID 99794880
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 98886141
(2R)-N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 99797044
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(tetrazol-1-yl)aniline
CID 43781128
2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 98205812
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,8-dimethylquinoline-4-carboxamide
CID 70719625
2-(cyclopropylmethylamino)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]acetamide;hydrochloride
CID 119720369

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide (CID 99731798) is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide is Cc1ccc(C(=O)NC[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1-n1cnnn1.
What is the InChIKey of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide?
The InChIKey is CQLOFQNDBXWBMH-UMVBOHGHSA-N. The full InChI is InChI=1S/C17H19N5O/c1-11-2-4-14(8-16(11)22-10-19-20-21-22)17(23)18-9-15-7-12-3-5-13(15)6-12/h2-5,8,10,12-13,15H,6-7,9H2,1H3,(H,18,23)/t12-,13-,15-/m1/s1.
What are the key properties of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide?
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide has a molecular weight of 309.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 99731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).