[2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride

C39H50ClN9O3 — CID 18465106

IUPAC[2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4n3CCOC(C)(C)C)CC2)(c2ccccc2)C1.Cl
InChIInChI=1S/C39H49N9O3.ClH/c1-38(2,3)51-26-25-47-34-14-9-8-13-33(34)41-37(47)45-20-10-19-44(23-24-45)21-17-39(30-11-6-5-7-12-30)18-22-46(28-39)36(49)32-27-31(15-16-35(32)50-4)48-29-40-42-43-48;/h5-9,11-16,27,29H,10,17-26,28H2,1-4H3;1H
InChIKeyHSKFPLKXNBZMSU-UHFFFAOYSA-N
MW728.34 g/mol
LogP5.64
Rot. Bonds11

About [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride

[2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 18465106) has the molecular formula C39H50ClN9O3 and a molecular weight of 728.34 g/mol. Its IUPAC name is [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride
PubChem CID18465106
Molecular FormulaC39H50ClN9O3
Molecular Weight728.34 g/mol
Exact Mass727.37
IUPAC Name[2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4n3CCOC(C)(C)C)CC2)(c2ccccc2)C1.Cl
InChIInChI=1S/C39H49N9O3.ClH/c1-38(2,3)51-26-25-47-34-14-9-8-13-33(34)41-37(47)45-20-10-19-44(23-24-45)21-17-39(30-11-6-5-7-12-30)18-22-46(28-39)36(49)32-27-31(15-16-35(32)50-4)48-29-40-42-43-48;/h5-9,11-16,27,29H,10,17-26,28H2,1-4H3;1H
InChIKeyHSKFPLKXNBZMSU-UHFFFAOYSA-N
XLogP5.64
TPSA106.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 59902270
[3-[2-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 18464432
[3-[2-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 18464657
[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 22096338
[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18464928
[3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate
CID 22096340
phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone
CID 18464977
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18464565
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 54077960
[3-pyridin-3-yl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18464777
[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride
CID 70136048
[3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18464698

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride (CID 18465106) is [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride is COc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4n3CCOC(C)(C)C)CC2)(c2ccccc2)C1.Cl.
What is the InChIKey of [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is HSKFPLKXNBZMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O3.ClH/c1-38(2,3)51-26-25-47-34-14-9-8-13-33(34)41-37(47)45-20-10-19-44(23-24-45)21-17-39(30-11-6-5-7-12-30)18-22-46(28-39)36(49)32-27-31(15-16-35(32)50-4)48-29-40-42-43-48;/h5-9,11-16,27,29H,10,17-26,28H2,1-4H3;1H.
What are the key properties of [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride?
[2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 728.34 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 18465106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).