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

C26H30ClN5O — CID 123527993

IUPAC2-[(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
SMILESCC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)C=C2Cl)CC1
InChIInChI=1S/C26H30ClN5O/c1-18-7-8-19-5-3-6-20(15-22(27)26(19)28-18)23-16-25(33)32-17-21(9-10-24(32)29-23)31-12-4-11-30(2)13-14-31/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3/b20-6+,22-15?
InChIKeyQXYSWGZRARJQEV-HEZLHARVSA-N
MW464.01 g/mol
LogP4.65
Rot. Bonds2

About 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

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 (PubChem CID 123527993) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID123527993
Molecular FormulaC26H30ClN5O
Molecular Weight464.01 g/mol
Exact Mass463.21
IUPAC Name2-[(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
SMILESCC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)C=C2Cl)CC1
InChIInChI=1S/C26H30ClN5O/c1-18-7-8-19-5-3-6-20(15-22(27)26(19)28-18)23-16-25(33)32-17-21(9-10-24(32)29-23)31-12-4-11-30(2)13-14-31/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3/b20-6+,22-15?
InChIKeyQXYSWGZRARJQEV-HEZLHARVSA-N
XLogP4.65
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-(4-methyl-1,4-diazepan-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-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 123527993) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(N5CCCN(C)CC5)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-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QXYSWGZRARJQEV-HEZLHARVSA-N. The full InChI is InChI=1S/C26H30ClN5O/c1-18-7-8-19-5-3-6-20(15-22(27)26(19)28-18)23-16-25(33)32-17-21(9-10-24(32)29-23)31-12-4-11-30(2)13-14-31/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3/b20-6+,22-15?.
What are the key properties of 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?
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 has a molecular weight of 464.01 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 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-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123527993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).