3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C31H31N5O — CID 6180742

IUPAC3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1c2c(nc(N/N=C\c3ccncc3)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C31H31N5O/c37-29-27-28(26-12-6-5-11-25(26)21-31(27)16-7-2-8-17-31)34-30(35-33-22-24-13-18-32-19-14-24)36(29)20-15-23-9-3-1-4-10-23/h1,3-6,9-14,18-19,22H,2,7-8,15-17,20-21H2,(H,34,35)/b33-22-
InChIKeyXLXQXODZRISWRQ-NVMPUMLXSA-N
MW489.62 g/mol
LogP5.75
Rot. Bonds6

About 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 6180742) has the molecular formula C31H31N5O and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID6180742
Molecular FormulaC31H31N5O
Molecular Weight489.62 g/mol
Exact Mass489.25
IUPAC Name3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1c2c(nc(N/N=C\c3ccncc3)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C31H31N5O/c37-29-27-28(26-12-6-5-11-25(26)21-31(27)16-7-2-8-17-31)34-30(35-33-22-24-13-18-32-19-14-24)36(29)20-15-23-9-3-1-4-10-23/h1,3-6,9-14,18-19,22H,2,7-8,15-17,20-21H2,(H,34,35)/b33-22-
InChIKeyXLXQXODZRISWRQ-NVMPUMLXSA-N
XLogP5.75
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(6R)-2-amino-3-methyl-6-phenyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
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15-Pyridin-2-yl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14,16-hexaen-11-one
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2-(Benzylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 15463806
2-[[3-Amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
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CID 18767868

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 6180742) is 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is O=c1c2c(nc(N/N=C\c3ccncc3)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1.
What is the InChIKey of 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is XLXQXODZRISWRQ-NVMPUMLXSA-N. The full InChI is InChI=1S/C31H31N5O/c37-29-27-28(26-12-6-5-11-25(26)21-31(27)16-7-2-8-17-31)34-30(35-33-22-24-13-18-32-19-14-24)36(29)20-15-23-9-3-1-4-10-23/h1,3-6,9-14,18-19,22H,2,7-8,15-17,20-21H2,(H,34,35)/b33-22-.
What are the key properties of 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 489.62 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 6180742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).