azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone

C22H32N6O2 — CID 42424341

IUPACazepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
SMILESCOc1cc(C)c(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C22H32N6O2/c1-16-11-21(30-3)17(2)10-18(16)13-27-14-19(28-15-23-24-25-28)12-20(27)22(29)26-8-6-4-5-7-9-26/h10-11,15,19-20H,4-9,12-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyOGHCVIXLVDLEDM-PMACEKPBSA-N
MW412.54 g/mol
LogP2.52
Rot. Bonds5

About azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone

azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 42424341) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
PubChem CID42424341
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nameazepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
SMILESCOc1cc(C)c(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C22H32N6O2/c1-16-11-21(30-3)17(2)10-18(16)13-27-14-19(28-15-23-24-25-28)12-20(27)22(29)26-8-6-4-5-7-9-26/h10-11,15,19-20H,4-9,12-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyOGHCVIXLVDLEDM-PMACEKPBSA-N
XLogP2.52
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110806586
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853669
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 45185145
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26333159
methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate
CID 26275355
(2S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methylpiperidine
CID 30982048
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110800534
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
[(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 128980018
methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxylate
CID 42275491
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
(1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 162629099

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone (CID 42424341) is azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone is COc1cc(C)c(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)N2CCCCCC2)cc1C.
What is the InChIKey of azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is OGHCVIXLVDLEDM-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-16-11-21(30-3)17(2)10-18(16)13-27-14-19(28-15-23-24-25-28)12-20(27)22(29)26-8-6-4-5-7-9-26/h10-11,15,19-20H,4-9,12-14H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone?
azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 412.54 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 42424341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).