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

C25H29N5O — CID 123910026

IUPAC7-(4-methylpiperazin-1-yl)-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)C=C2)CC1
InChIInChI=1S/C25H29N5O/c1-18-6-7-19-4-3-5-20(8-10-22(19)26-18)23-16-25(31)30-17-21(9-11-24(30)27-23)29-14-12-28(2)13-15-29/h5,8-11,16-17H,3-4,6-7,12-15H2,1-2H3/b10-8?,20-5+
InChIKeyZQWLOSSAKSPGJE-NZTJBTLYSA-N
MW415.54 g/mol
LogP3.69
Rot. Bonds2

About 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

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 (PubChem CID 123910026) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID123910026
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name7-(4-methylpiperazin-1-yl)-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)C=C2)CC1
InChIInChI=1S/C25H29N5O/c1-18-6-7-19-4-3-5-20(8-10-22(19)26-18)23-16-25(31)30-17-21(9-11-24(30)27-23)29-14-12-28(2)13-15-29/h5,8-11,16-17H,3-4,6-7,12-15H2,1-2H3/b10-8?,20-5+
InChIKeyZQWLOSSAKSPGJE-NZTJBTLYSA-N
XLogP3.69
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)C=C2)CC1.
What is the InChIKey of 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?
The InChIKey is ZQWLOSSAKSPGJE-NZTJBTLYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-18-6-7-19-4-3-5-20(8-10-22(19)26-18)23-16-25(31)30-17-21(9-11-24(30)27-23)29-14-12-28(2)13-15-29/h5,8-11,16-17H,3-4,6-7,12-15H2,1-2H3/b10-8?,20-5+.
What are the key properties of 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?
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 has a molecular weight of 415.54 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123910026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).