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

C29H37N5O2 — CID 123334063

IUPAC2-[(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
SMILESCC/C1=C/C(c2cc(=O)n3cc(N4CCN(CCO)C(C)C4)ccc3n2)=C\CCC2=C1N=C(C)CC2
InChIInChI=1S/C29H37N5O2/c1-4-22-16-24(7-5-6-23-9-8-20(2)30-29(22)23)26-17-28(36)34-19-25(10-11-27(34)31-26)33-13-12-32(14-15-35)21(3)18-33/h7,10-11,16-17,19,21,35H,4-6,8-9,12-15,18H2,1-3H3/b22-16-,24-7+
InChIKeyWCFFZCJLFPKSFD-WKHPUKHXSA-N
MW487.65 g/mol
LogP4.22
Rot. Bonds5

About 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

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 (PubChem CID 123334063) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID123334063
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name2-[(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
SMILESCC/C1=C/C(c2cc(=O)n3cc(N4CCN(CCO)C(C)C4)ccc3n2)=C\CCC2=C1N=C(C)CC2
InChIInChI=1S/C29H37N5O2/c1-4-22-16-24(7-5-6-23-9-8-20(2)30-29(22)23)26-17-28(36)34-19-25(10-11-27(34)31-26)33-13-12-32(14-15-35)21(3)18-33/h7,10-11,16-17,19,21,35H,4-6,8-9,12-15,18H2,1-3H3/b22-16-,24-7+
InChIKeyWCFFZCJLFPKSFD-WKHPUKHXSA-N
XLogP4.22
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C1=C/C(c2cc(=O)n3cc(N4CCN(CCO)C(C)C4)ccc3n2)=C\CCC2=C1N=C(C)CC2.
What is the InChIKey of 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?
The InChIKey is WCFFZCJLFPKSFD-WKHPUKHXSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-4-22-16-24(7-5-6-23-9-8-20(2)30-29(22)23)26-17-28(36)34-19-25(10-11-27(34)31-26)33-13-12-32(14-15-35)21(3)18-33/h7,10-11,16-17,19,21,35H,4-6,8-9,12-15,18H2,1-3H3/b22-16-,24-7+.
What are the key properties of 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?
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 has a molecular weight of 487.65 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123334063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).