[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone

C20H22N6O2 — CID 156604303

IUPAC[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
SMILESCOc1cccc(C2CN(C(=O)c3ccc(Cn4cnnn4)cc3)CC2N)c1
InChIInChI=1S/C20H22N6O2/c1-28-17-4-2-3-16(9-17)18-11-25(12-19(18)21)20(27)15-7-5-14(6-8-15)10-26-13-22-23-24-26/h2-9,13,18-19H,10-12,21H2,1H3
InChIKeySTFPACMUJJACET-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.30
Rot. Bonds5

About [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone

[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone (PubChem CID 156604303) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
PubChem CID156604303
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
SMILESCOc1cccc(C2CN(C(=O)c3ccc(Cn4cnnn4)cc3)CC2N)c1
InChIInChI=1S/C20H22N6O2/c1-28-17-4-2-3-16(9-17)18-11-25(12-19(18)21)20(27)15-7-5-14(6-8-15)10-26-13-22-23-24-26/h2-9,13,18-19H,10-12,21H2,1H3
InChIKeySTFPACMUJJACET-UHFFFAOYSA-N
XLogP1.30
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 72881044
[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 133121367
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 72940098
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 72903633
[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 156607219
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 155501472
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72920928
N-ethyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830456
(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 70757081
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone (CID 156604303) is [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone is COc1cccc(C2CN(C(=O)c3ccc(Cn4cnnn4)cc3)CC2N)c1.
What is the InChIKey of [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
The InChIKey is STFPACMUJJACET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-28-17-4-2-3-16(9-17)18-11-25(12-19(18)21)20(27)15-7-5-14(6-8-15)10-26-13-22-23-24-26/h2-9,13,18-19H,10-12,21H2,1H3.
What are the key properties of [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 378.44 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 156604303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).