2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one

C30H41N5O — CID 142510985

IUPAC2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C1\C=CC(c2cc(=O)n3cc(N(C)C4CC(C)(C)NC(C)(C)C4)cc(C)c3n2)=C\C1=C\CCCC
InChIInChI=1S/C30H41N5O/c1-8-9-10-11-21-15-22(12-13-25(21)31)26-16-27(36)35-19-23(14-20(2)28(35)32-26)34(7)24-17-29(3,4)33-30(5,6)18-24/h11-16,19,24,31,33H,8-10,17-18H2,1-7H3/b21-11-,31-25+
InChIKeyQHVTWAKSACSPQI-HIVWKOSXSA-N
MW487.69 g/mol
LogP5.84
Rot. Bonds6

About 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one

2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142510985) has the molecular formula C30H41N5O and a molecular weight of 487.69 g/mol. Its IUPAC name is 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID142510985
Molecular FormulaC30H41N5O
Molecular Weight487.69 g/mol
Exact Mass487.33
IUPAC Name2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C1\C=CC(c2cc(=O)n3cc(N(C)C4CC(C)(C)NC(C)(C)C4)cc(C)c3n2)=C\C1=C\CCCC
InChIInChI=1S/C30H41N5O/c1-8-9-10-11-21-15-22(12-13-25(21)31)26-16-27(36)35-19-23(14-20(2)28(35)32-26)34(7)24-17-29(3,4)33-30(5,6)18-24/h11-16,19,24,31,33H,8-10,17-18H2,1-7H3/b21-11-,31-25+
InChIKeyQHVTWAKSACSPQI-HIVWKOSXSA-N
XLogP5.84
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one (CID 142510985) is 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one is [H]/N=C1\C=CC(c2cc(=O)n3cc(N(C)C4CC(C)(C)NC(C)(C)C4)cc(C)c3n2)=C\C1=C\CCCC.
What is the InChIKey of 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QHVTWAKSACSPQI-HIVWKOSXSA-N. The full InChI is InChI=1S/C30H41N5O/c1-8-9-10-11-21-15-22(12-13-25(21)31)26-16-27(36)35-19-23(14-20(2)28(35)32-26)34(7)24-17-29(3,4)33-30(5,6)18-24/h11-16,19,24,31,33H,8-10,17-18H2,1-7H3/b21-11-,31-25+.
What are the key properties of 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one?
2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 487.69 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-imino-3-pentylidenecyclohexa-1,5-dien-1-yl]-9-methyl-7-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142510985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).