[(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol

C24H31N5O — CID 118338165

IUPAC[(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol
SMILESNc1cc(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N
InChIInChI=1S/C24H31N5O/c25-21-12-19(28-9-8-16(13-28)14-30)11-20(24(21)26)17-6-7-23-22(10-17)27-15-29(23)18-4-2-1-3-5-18/h6-7,10-12,15-16,18,30H,1-5,8-9,13-14,25-26H2/t16-/m0/s1
InChIKeyKADULZSVTWYGOW-INIZCTEOSA-N
MW405.55 g/mol
LogP4.19
Rot. Bonds4

About [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol

[(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol (PubChem CID 118338165) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol
PubChem CID118338165
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name[(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol
SMILESNc1cc(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N
InChIInChI=1S/C24H31N5O/c25-21-12-19(28-9-8-16(13-28)14-30)11-20(24(21)26)17-6-7-23-22(10-17)27-15-29(23)18-4-2-1-3-5-18/h6-7,10-12,15-16,18,30H,1-5,8-9,13-14,25-26H2/t16-/m0/s1
InChIKeyKADULZSVTWYGOW-INIZCTEOSA-N
XLogP4.19
TPSA93.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol (CID 118338165) is [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol is Nc1cc(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N.
What is the InChIKey of [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol?
The InChIKey is KADULZSVTWYGOW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31N5O/c25-21-12-19(28-9-8-16(13-28)14-30)11-20(24(21)26)17-6-7-23-22(10-17)27-15-29(23)18-4-2-1-3-5-18/h6-7,10-12,15-16,18,30H,1-5,8-9,13-14,25-26H2/t16-/m0/s1.
What are the key properties of [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol?
[(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol has a molecular weight of 405.55 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 118338165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).