2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol

C32H37N5O — CID 163718781

IUPAC2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol
SMILESOc1cccnc1CNCc1ccc(CCC23CC2[C@]32CCCCC2NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C32H37N5O/c38-27-8-5-17-34-26(27)20-33-19-23-12-10-22(11-13-23)14-16-31-18-28(31)32(31)15-4-3-9-29(32)35-21-30-36-24-6-1-2-7-25(24)37-30/h1-2,5-8,10-13,17,28-29,33,35,38H,3-4,9,14-16,18-21H2,(H,36,37)/t28?,29?,31?,32-/m0/s1
InChIKeyKPQSEWQITIBPSQ-UERKAYRJSA-N
MW507.68 g/mol
LogP5.62
Rot. Bonds10

About 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol

2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol (PubChem CID 163718781) has the molecular formula C32H37N5O and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol
PubChem CID163718781
Molecular FormulaC32H37N5O
Molecular Weight507.68 g/mol
Exact Mass507.30
IUPAC Name2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol
SMILESOc1cccnc1CNCc1ccc(CCC23CC2[C@]32CCCCC2NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C32H37N5O/c38-27-8-5-17-34-26(27)20-33-19-23-12-10-22(11-13-23)14-16-31-18-28(31)32(31)15-4-3-9-29(32)35-21-30-36-24-6-1-2-7-25(24)37-30/h1-2,5-8,10-13,17,28-29,33,35,38H,3-4,9,14-16,18-21H2,(H,36,37)/t28?,29?,31?,32-/m0/s1
InChIKeyKPQSEWQITIBPSQ-UERKAYRJSA-N
XLogP5.62
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol?
The IUPAC name of 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol (CID 163718781) is 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol.
What is the SMILES notation for 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol?
The canonical SMILES for 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol is Oc1cccnc1CNCc1ccc(CCC23CC2[C@]32CCCCC2NCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol?
The InChIKey is KPQSEWQITIBPSQ-UERKAYRJSA-N. The full InChI is InChI=1S/C32H37N5O/c38-27-8-5-17-34-26(27)20-33-19-23-12-10-22(11-13-23)14-16-31-18-28(31)32(31)15-4-3-9-29(32)35-21-30-36-24-6-1-2-7-25(24)37-30/h1-2,5-8,10-13,17,28-29,33,35,38H,3-4,9,14-16,18-21H2,(H,36,37)/t28?,29?,31?,32-/m0/s1.
What are the key properties of 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol?
2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol has a molecular weight of 507.68 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[2-[(2R)-2'-(1H-benzimidazol-2-ylmethylamino)spiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]ethyl]phenyl]methylamino]methyl]pyridin-3-ol is sourced from PubChem (CID 163718781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).