[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

C37H43N9O2 — CID 18464432

IUPAC[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
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4n3CC3CC3)CC2)(c2ccccc2)C1
InChIInChI=1S/C37H43N9O2/c1-48-34-15-14-30(46-27-38-40-41-46)24-31(34)35(47)44-21-17-37(26-44,29-8-3-2-4-9-29)16-20-42-18-7-19-43(23-22-42)36-39-32-10-5-6-11-33(32)45(36)25-28-12-13-28/h2-6,8-11,14-15,24,27-28H,7,12-13,16-23,25-26H2,1H3
InChIKeyNBFBHIRCFCKLNP-UHFFFAOYSA-N
MW645.81 g/mol
LogP4.82
Rot. Bonds10

About [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

[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 (PubChem CID 18464432) has the molecular formula C37H43N9O2 and a molecular weight of 645.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID18464432
Molecular FormulaC37H43N9O2
Molecular Weight645.81 g/mol
Exact Mass645.35
IUPAC Name[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
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4n3CC3CC3)CC2)(c2ccccc2)C1
InChIInChI=1S/C37H43N9O2/c1-48-34-15-14-30(46-27-38-40-41-46)24-31(34)35(47)44-21-17-37(26-44,29-8-3-2-4-9-29)16-20-42-18-7-19-43(23-22-42)36-39-32-10-5-6-11-33(32)45(36)25-28-12-13-28/h2-6,8-11,14-15,24,27-28H,7,12-13,16-23,25-26H2,1H3
InChIKeyNBFBHIRCFCKLNP-UHFFFAOYSA-N
XLogP4.82
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.81
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4n3CC3CC3)CC2)(c2ccccc2)C1.
What is the InChIKey of [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?
The InChIKey is NBFBHIRCFCKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O2/c1-48-34-15-14-30(46-27-38-40-41-46)24-31(34)35(47)44-21-17-37(26-44,29-8-3-2-4-9-29)16-20-42-18-7-19-43(23-22-42)36-39-32-10-5-6-11-33(32)45(36)25-28-12-13-28/h2-6,8-11,14-15,24,27-28H,7,12-13,16-23,25-26H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 645.81 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 18464432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).