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

C27H33N5O — CID 123354889

IUPAC2-[(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
SMILESCC/C1=C/C(c2cc(=O)n3cc(N4CCNC(C)C4)ccc3n2)=C\CCC2=C1N=C(C)CC2
InChIInChI=1S/C27H33N5O/c1-4-20-14-22(7-5-6-21-9-8-18(2)29-27(20)21)24-15-26(33)32-17-23(10-11-25(32)30-24)31-13-12-28-19(3)16-31/h7,10-11,14-15,17,19,28H,4-6,8-9,12-13,16H2,1-3H3/b20-14-,22-7+
InChIKeyYSJYAVHMSRRRMW-SOOYZKPQSA-N
MW443.60 g/mol
LogP4.51
Rot. Bonds3

About 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

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 (PubChem CID 123354889) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID123354889
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name2-[(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
SMILESCC/C1=C/C(c2cc(=O)n3cc(N4CCNC(C)C4)ccc3n2)=C\CCC2=C1N=C(C)CC2
InChIInChI=1S/C27H33N5O/c1-4-20-14-22(7-5-6-21-9-8-18(2)29-27(20)21)24-15-26(33)32-17-23(10-11-25(32)30-24)31-13-12-28-19(3)16-31/h7,10-11,14-15,17,19,28H,4-6,8-9,12-13,16H2,1-3H3/b20-14-,22-7+
InChIKeyYSJYAVHMSRRRMW-SOOYZKPQSA-N
XLogP4.51
TPSA62.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-(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-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 123354889) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C1=C/C(c2cc(=O)n3cc(N4CCNC(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-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YSJYAVHMSRRRMW-SOOYZKPQSA-N. The full InChI is InChI=1S/C27H33N5O/c1-4-20-14-22(7-5-6-21-9-8-18(2)29-27(20)21)24-15-26(33)32-17-23(10-11-25(32)30-24)31-13-12-28-19(3)16-31/h7,10-11,14-15,17,19,28H,4-6,8-9,12-13,16H2,1-3H3/b20-14-,22-7+.
What are the key properties of 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?
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 has a molecular weight of 443.60 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123354889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).