7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one

C28H35N5O — CID 123146941

IUPAC7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC/C1=C/C(c2cc(=O)n3cc(N4CCN(C)C(C)C4)ccc3n2)=C\CCC2=C1N=C(C)CC2
InChIInChI=1S/C28H35N5O/c1-5-21-15-23(8-6-7-22-10-9-19(2)29-28(21)22)25-16-27(34)33-18-24(11-12-26(33)30-25)32-14-13-31(4)20(3)17-32/h8,11-12,15-16,18,20H,5-7,9-10,13-14,17H2,1-4H3/b21-15-,23-8+
InChIKeyRWCUPLFLKINSST-SWMQJUNMSA-N
MW457.62 g/mol
LogP4.86
Rot. Bonds3

About 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one

7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 123146941) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID123146941
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC/C1=C/C(c2cc(=O)n3cc(N4CCN(C)C(C)C4)ccc3n2)=C\CCC2=C1N=C(C)CC2
InChIInChI=1S/C28H35N5O/c1-5-21-15-23(8-6-7-22-10-9-19(2)29-28(21)22)25-16-27(34)33-18-24(11-12-26(33)30-25)32-14-13-31(4)20(3)17-32/h8,11-12,15-16,18,20H,5-7,9-10,13-14,17H2,1-4H3/b21-15-,23-8+
InChIKeyRWCUPLFLKINSST-SWMQJUNMSA-N
XLogP4.86
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-Methyl-2-(1-piperidylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 390351
2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 123334063
2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123354889
2-[(7E)-10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123527993
2-(11,12-Diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 123556311
7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
CID 123668724
7-(4-methylpiperazin-1-yl)-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
CID 123910026
2-[(7E)-10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123954402
7-piperazin-1-yl-2-[(7E)-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
CID 123987030
7-(3,5-dimethylpiperazin-1-yl)-2-[(3E,5Z)-6-ethyl-9,11-dimethyl-8-azabicyclo[5.3.1]undeca-3,5,7(11),8-tetraen-4-yl]pyrido[1,2-a]pyrimidin-4-one
CID 124026793
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
2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-methyl-6-methylidene-3-pyridinyl]-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 142510986

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one (CID 123146941) is 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one is CC/C1=C/C(c2cc(=O)n3cc(N4CCN(C)C(C)C4)ccc3n2)=C\CCC2=C1N=C(C)CC2.
What is the InChIKey of 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RWCUPLFLKINSST-SWMQJUNMSA-N. The full InChI is InChI=1S/C28H35N5O/c1-5-21-15-23(8-6-7-22-10-9-19(2)29-28(21)22)25-16-27(34)33-18-24(11-12-26(33)30-25)32-14-13-31(4)20(3)17-32/h8,11-12,15-16,18,20H,5-7,9-10,13-14,17H2,1-4H3/b21-15-,23-8+.
What are the key properties of 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one?
7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123146941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).