2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

C26H27N5O — CID 44623885

IUPAC2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
SMILESO=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3n1Cc1ccccc1)N2
InChIInChI=1S/C26H27N5O/c32-22-14-8-12-20-23(22)26(15-6-7-16-26)30-24(27-20)29-25-28-19-11-4-5-13-21(19)31(25)17-18-9-2-1-3-10-18/h1-5,9-11,13H,6-8,12,14-17H2,(H2,27,28,29,30)
InChIKeyIUBNAUVCKNMWHN-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.78
Rot. Bonds3

About 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one (PubChem CID 44623885) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one.

Molecular Properties

Compound Name2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
PubChem CID44623885
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
SMILESO=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3n1Cc1ccccc1)N2
InChIInChI=1S/C26H27N5O/c32-22-14-8-12-20-23(22)26(15-6-7-16-26)30-24(27-20)29-25-28-19-11-4-5-13-21(19)31(25)17-18-9-2-1-3-10-18/h1-5,9-11,13H,6-8,12,14-17H2,(H2,27,28,29,30)
InChIKeyIUBNAUVCKNMWHN-UHFFFAOYSA-N
XLogP4.78
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The IUPAC name of 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one (CID 44623885) is 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one.
What is the SMILES notation for 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The canonical SMILES for 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one is O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3n1Cc1ccccc1)N2.
What is the InChIKey of 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The InChIKey is IUBNAUVCKNMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c32-22-14-8-12-20-23(22)26(15-6-7-16-26)30-24(27-20)29-25-28-19-11-4-5-13-21(19)31(25)17-18-9-2-1-3-10-18/h1-5,9-11,13H,6-8,12,14-17H2,(H2,27,28,29,30).
What are the key properties of 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one has a molecular weight of 425.54 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylbenzimidazol-2-yl)amino]spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one is sourced from PubChem (CID 44623885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).