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

C25H28ClN5O — CID 123954402

IUPAC2-[(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
SMILESCC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCNC(C)C5)ccc4n3)C=C2Cl)CC1
InChIInChI=1S/C25H28ClN5O/c1-16-6-7-18-4-3-5-19(12-21(26)25(18)28-16)22-13-24(32)31-15-20(8-9-23(31)29-22)30-11-10-27-17(2)14-30/h5,8-9,12-13,15,17,27H,3-4,6-7,10-11,14H2,1-2H3/b19-5+,21-12?
InChIKeyGYVUSCIJWIEPET-MQQYBSSHSA-N
MW449.99 g/mol
LogP4.30
Rot. Bonds2

About 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

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 (PubChem CID 123954402) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID123954402
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name2-[(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
SMILESCC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCNC(C)C5)ccc4n3)C=C2Cl)CC1
InChIInChI=1S/C25H28ClN5O/c1-16-6-7-18-4-3-5-19(12-21(26)25(18)28-16)22-13-24(32)31-15-20(8-9-23(31)29-22)30-11-10-27-17(2)14-30/h5,8-9,12-13,15,17,27H,3-4,6-7,10-11,14H2,1-2H3/b19-5+,21-12?
InChIKeyGYVUSCIJWIEPET-MQQYBSSHSA-N
XLogP4.30
TPSA62.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCNC(C)C5)ccc4n3)C=C2Cl)CC1.
What is the InChIKey of 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?
The InChIKey is GYVUSCIJWIEPET-MQQYBSSHSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-16-6-7-18-4-3-5-19(12-21(26)25(18)28-16)22-13-24(32)31-15-20(8-9-23(31)29-22)30-11-10-27-17(2)14-30/h5,8-9,12-13,15,17,27H,3-4,6-7,10-11,14H2,1-2H3/b19-5+,21-12?.
What are the key properties of 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?
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 has a molecular weight of 449.99 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123954402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).