(3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C18H22N6O — CID 96518819

IUPAC(3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESC[C@H](NC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1nnnn1-c1ccccc1
InChIInChI=1S/C18H22N6O/c1-13(17-20-21-22-24(17)16-9-3-2-4-10-16)19-18(25)23-11-14-7-5-6-8-15(14)12-23/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,19,25)/t13-,14+,15+/m0/s1
InChIKeyQVCIDEDLDFZGAS-RRFJBIMHSA-N
MW338.42 g/mol
LogP2.33
Rot. Bonds3

About (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 96518819) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID96518819
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESC[C@H](NC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1nnnn1-c1ccccc1
InChIInChI=1S/C18H22N6O/c1-13(17-20-21-22-24(17)16-9-3-2-4-10-16)19-18(25)23-11-14-7-5-6-8-15(14)12-23/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,19,25)/t13-,14+,15+/m0/s1
InChIKeyQVCIDEDLDFZGAS-RRFJBIMHSA-N
XLogP2.33
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.33
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-[1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71869849
(2R)-2-amino-N-[1-(1-phenyltetrazol-5-yl)ethyl]propanamide
CID 119328864
N-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 99210544
(3S)-3-phenyl-N-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]pentanamide
CID 95628473
N-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-4-phenylpiperazine-1-carboxamide
CID 124843892
2-[1-(1-phenyltetrazol-5-yl)ethylamino]cyclohexane-1-carboxamide
CID 86803770
trans-(1R,2R)-2-[[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]amino]cyclohexane-1-carboxamide
CID 129445996
N-[1-(1-methyltetrazol-5-yl)ethyl]-1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 138049856
(2S,5R)-5-(aminomethyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]oxolane-2-carboxamide
CID 120793976
2-(2,6-dichlorophenyl)-N-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]acetamide
CID 99160430
N-[1-(1-phenyltetrazol-5-yl)ethyl]-2-thiophen-2-ylacetamide
CID 122160147
N-[1-(1-phenyltetrazol-5-yl)ethyl]propan-1-amine
CID 103710980

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 96518819) is (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is C[C@H](NC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1nnnn1-c1ccccc1.
What is the InChIKey of (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is QVCIDEDLDFZGAS-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13(17-20-21-22-24(17)16-9-3-2-4-10-16)19-18(25)23-11-14-7-5-6-8-15(14)12-23/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,19,25)/t13-,14+,15+/m0/s1.
What are the key properties of (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 96518819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).