1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C31H27N7O3 — CID 25001894

IUPAC1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc4c(c3)nc(C3CC3)n4-c3ccccc3)CC2)Oc2ccc(-c3nn[nH]n3)cc21
InChIInChI=1S/C31H27N7O3/c39-26-18-31(41-27-11-9-20(16-23(26)27)28-33-35-36-34-28)12-14-37(15-13-31)30(40)21-8-10-25-24(17-21)32-29(19-6-7-19)38(25)22-4-2-1-3-5-22/h1-5,8-11,16-17,19H,6-7,12-15,18H2,(H,33,34,35,36)
InChIKeyXNUPUQBKOAWVOL-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.72
Rot. Bonds4

About 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 25001894) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID25001894
Molecular FormulaC31H27N7O3
Molecular Weight545.60 g/mol
Exact Mass545.22
IUPAC Name1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc4c(c3)nc(C3CC3)n4-c3ccccc3)CC2)Oc2ccc(-c3nn[nH]n3)cc21
InChIInChI=1S/C31H27N7O3/c39-26-18-31(41-27-11-9-20(16-23(26)27)28-33-35-36-34-28)12-14-37(15-13-31)30(40)21-8-10-25-24(17-21)32-29(19-6-7-19)38(25)22-4-2-1-3-5-22/h1-5,8-11,16-17,19H,6-7,12-15,18H2,(H,33,34,35,36)
InChIKeyXNUPUQBKOAWVOL-UHFFFAOYSA-N
XLogP4.72
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 25001894) is 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3ccc4c(c3)nc(C3CC3)n4-c3ccccc3)CC2)Oc2ccc(-c3nn[nH]n3)cc21.
What is the InChIKey of 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is XNUPUQBKOAWVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3/c39-26-18-31(41-27-11-9-20(16-23(26)27)28-33-35-36-34-28)12-14-37(15-13-31)30(40)21-8-10-25-24(17-21)32-29(19-6-7-19)38(25)22-4-2-1-3-5-22/h1-5,8-11,16-17,19H,6-7,12-15,18H2,(H,33,34,35,36).
What are the key properties of 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 545.60 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-cyclopropyl-1-phenylbenzimidazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 25001894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).