trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol

C18H23N5O — CID 167896963

IUPACtrans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
SMILESCc1cc2nc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)[nH]c2cc1C
InChIInChI=1S/C18H23N5O/c1-11-5-14-15(6-12(11)2)21-18(20-14)22-16-7-13(8-17(16)24)9-23-4-3-19-10-23/h3-6,10,13,16-17,24H,7-9H2,1-2H3,(H2,20,21,22)/t13?,16-,17-/m1/s1
InChIKeyKLHLZOVSHUHYGU-SYFTWWQRSA-N
MW325.42 g/mol
LogP2.63
Rot. Bonds4

About trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol

trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 167896963) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
PubChem CID167896963
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Nametrans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
SMILESCc1cc2nc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)[nH]c2cc1C
InChIInChI=1S/C18H23N5O/c1-11-5-14-15(6-12(11)2)21-18(20-14)22-16-7-13(8-17(16)24)9-23-4-3-19-10-23/h3-6,10,13,16-17,24H,7-9H2,1-2H3,(H2,20,21,22)/t13?,16-,17-/m1/s1
InChIKeyKLHLZOVSHUHYGU-SYFTWWQRSA-N
XLogP2.63
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol (CID 167896963) is trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol is Cc1cc2nc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)[nH]c2cc1C.
What is the InChIKey of trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The InChIKey is KLHLZOVSHUHYGU-SYFTWWQRSA-N. The full InChI is InChI=1S/C18H23N5O/c1-11-5-14-15(6-12(11)2)21-18(20-14)22-16-7-13(8-17(16)24)9-23-4-3-19-10-23/h3-6,10,13,16-17,24H,7-9H2,1-2H3,(H2,20,21,22)/t13?,16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 325.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 167896963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).