(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide

C18H21N5O — CID 91640900

IUPAC(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
SMILESO=C(NCC1CC2C=CC1C2)[C@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C18H21N5O/c24-18(19-11-16-9-14-6-7-15(16)8-14)17(23-12-20-21-22-23)10-13-4-2-1-3-5-13/h1-7,12,14-17H,8-11H2,(H,19,24)/t14?,15?,16?,17-/m0/s1
InChIKeyPRKWIZGGDSECBO-GZUIOVLMSA-N
MW323.40 g/mol
LogP1.79
Rot. Bonds6

About (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide

(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide (PubChem CID 91640900) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
PubChem CID91640900
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
SMILESO=C(NCC1CC2C=CC1C2)[C@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C18H21N5O/c24-18(19-11-16-9-14-6-7-15(16)8-14)17(23-12-20-21-22-23)10-13-4-2-1-3-5-13/h1-7,12,14-17H,8-11H2,(H,19,24)/t14?,15?,16?,17-/m0/s1
InChIKeyPRKWIZGGDSECBO-GZUIOVLMSA-N
XLogP1.79
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.79
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

(2R)-N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
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(2S)-3-phenyl-N-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2-(tetrazol-1-yl)propanamide
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(2R)-3-phenyl-N-prop-2-ynyl-2-(tetrazol-1-yl)propanamide
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N-hexyl-3-phenyl-2-(tetrazol-1-yl)propanamide
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N-(2,2-diphenylpropyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 24653885
(2R)-N-(furan-2-ylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 94814888
(2S)-N-(furan-2-ylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 94814887
(2R)-N-benzhydryl-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 41096542
(2R)-3-phenyl-2-(tetrazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 126453124
(2R)-N-[(3-fluorophenyl)methyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 94048317
(2S)-N-[2-(2-fluorophenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 33195281
(2R)-3-phenyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(tetrazol-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide (CID 91640900) is (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide is O=C(NCC1CC2C=CC1C2)[C@H](Cc1ccccc1)n1cnnn1.
What is the InChIKey of (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide?
The InChIKey is PRKWIZGGDSECBO-GZUIOVLMSA-N. The full InChI is InChI=1S/C18H21N5O/c24-18(19-11-16-9-14-6-7-15(16)8-14)17(23-12-20-21-22-23)10-13-4-2-1-3-5-13/h1-7,12,14-17H,8-11H2,(H,19,24)/t14?,15?,16?,17-/m0/s1.
What are the key properties of (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide?
(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide has a molecular weight of 323.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 91640900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).