[(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

C24H26N6O2 — CID 118127770

IUPAC[(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(C)c(C)cc3[nH]2)c1
InChIInChI=1S/C24H26N6O2/c1-14-7-10-29(22(14)23-27-19-11-15(2)16(3)12-20(19)28-23)24(31)18-13-17(32-4)5-6-21(18)30-25-8-9-26-30/h5-6,8-9,11-14,22H,7,10H2,1-4H3,(H,27,28)/t14-,22-/m0/s1
InChIKeyNGVMELDKDAWMQT-FPTDNZKUSA-N
MW430.51 g/mol
LogP3.99
Rot. Bonds4

About [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

[(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127770) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127770
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name[(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(C)c(C)cc3[nH]2)c1
InChIInChI=1S/C24H26N6O2/c1-14-7-10-29(22(14)23-27-19-11-15(2)16(3)12-20(19)28-23)24(31)18-13-17(32-4)5-6-21(18)30-25-8-9-26-30/h5-6,8-9,11-14,22H,7,10H2,1-4H3,(H,27,28)/t14-,22-/m0/s1
InChIKeyNGVMELDKDAWMQT-FPTDNZKUSA-N
XLogP3.99
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 118127770) is [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(C)c(C)cc3[nH]2)c1.
What is the InChIKey of [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is NGVMELDKDAWMQT-FPTDNZKUSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-14-7-10-29(22(14)23-27-19-11-15(2)16(3)12-20(19)28-23)24(31)18-13-17(32-4)5-6-21(18)30-25-8-9-26-30/h5-6,8-9,11-14,22H,7,10H2,1-4H3,(H,27,28)/t14-,22-/m0/s1.
What are the key properties of [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 430.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).