[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone

C33H37N3O2 — CID 118128055

IUPAC[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
SMILESCOc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2CC2CC2)c1
InChIInChI=1S/C33H37N3O2/c1-21-10-13-27(25-8-6-9-26(19-25)38-5)28(16-21)31(37)36-15-7-14-33(36,4)32-34-29-17-22(2)23(3)18-30(29)35(32)20-24-11-12-24/h6,8-10,13,16-19,24H,7,11-12,14-15,20H2,1-5H3/t33-/m0/s1
InChIKeyRYBVNICKNHPDEK-XIFFEERXSA-N
MW507.68 g/mol
LogP7.20
Rot. Bonds6

About [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone

[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (PubChem CID 118128055) has the molecular formula C33H37N3O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
PubChem CID118128055
Molecular FormulaC33H37N3O2
Molecular Weight507.68 g/mol
Exact Mass507.29
IUPAC Name[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
SMILESCOc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2CC2CC2)c1
InChIInChI=1S/C33H37N3O2/c1-21-10-13-27(25-8-6-9-26(19-25)38-5)28(16-21)31(37)36-15-7-14-33(36,4)32-34-29-17-22(2)23(3)18-30(29)35(32)20-24-11-12-24/h6,8-10,13,16-19,24H,7,11-12,14-15,20H2,1-5H3/t33-/m0/s1
InChIKeyRYBVNICKNHPDEK-XIFFEERXSA-N
XLogP7.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (CID 118128055) is [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is COc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2CC2CC2)c1.
What is the InChIKey of [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The InChIKey is RYBVNICKNHPDEK-XIFFEERXSA-N. The full InChI is InChI=1S/C33H37N3O2/c1-21-10-13-27(25-8-6-9-26(19-25)38-5)28(16-21)31(37)36-15-7-14-33(36,4)32-34-29-17-22(2)23(3)18-30(29)35(32)20-24-11-12-24/h6,8-10,13,16-19,24H,7,11-12,14-15,20H2,1-5H3/t33-/m0/s1.
What are the key properties of [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
[(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 507.68 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[1-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118128055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).