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

C33H37N9O2 — CID 18464676

IUPAC[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCOc1ccc(-c2nn[nH]n2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)(c2ccccc2)C1
InChIInChI=1S/C33H37N9O2/c1-44-29-13-12-24(30-36-38-39-37-30)22-26(29)31(43)42-19-15-33(23-42,25-8-3-2-4-9-25)14-18-40-16-7-17-41(21-20-40)32-34-27-10-5-6-11-28(27)35-32/h2-6,8-13,22H,7,14-21,23H2,1H3,(H,34,35)(H,36,37,38,39)
InChIKeyNPWNBJYVEBGRJM-UHFFFAOYSA-N
MW591.72 g/mol
LogP4.14
Rot. Bonds8

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

[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 18464676) has the molecular formula C33H37N9O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID18464676
Molecular FormulaC33H37N9O2
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Name[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCOc1ccc(-c2nn[nH]n2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)(c2ccccc2)C1
InChIInChI=1S/C33H37N9O2/c1-44-29-13-12-24(30-36-38-39-37-30)22-26(29)31(43)42-19-15-33(23-42,25-8-3-2-4-9-25)14-18-40-16-7-17-41(21-20-40)32-34-27-10-5-6-11-28(27)35-32/h2-6,8-13,22H,7,14-21,23H2,1H3,(H,34,35)(H,36,37,38,39)
InChIKeyNPWNBJYVEBGRJM-UHFFFAOYSA-N
XLogP4.14
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone (CID 18464676) is [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone is COc1ccc(-c2nn[nH]n2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)(c2ccccc2)C1.
What is the InChIKey of [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is NPWNBJYVEBGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9O2/c1-44-29-13-12-24(30-36-38-39-37-30)22-26(29)31(43)42-19-15-33(23-42,25-8-3-2-4-9-25)14-18-40-16-7-17-41(21-20-40)32-34-27-10-5-6-11-28(27)35-32/h2-6,8-13,22H,7,14-21,23H2,1H3,(H,34,35)(H,36,37,38,39).
What are the key properties of [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone?
[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 591.72 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 18464676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).