8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one

C29H36N4O — CID 123332255

IUPAC8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCC1=NC2=C(CCC=C(C3=CC(=O)N4C=C(N5CCNCC5)C=CC4=CCC3C)/C=C\2)CC1C
InChIInChI=1S/C29H36N4O/c1-20-7-9-25-10-11-26(32-15-13-30-14-16-32)19-33(25)29(34)18-27(20)23-5-4-6-24-17-21(2)22(3)31-28(24)12-8-23/h5,8-12,18-21,30H,4,6-7,13-17H2,1-3H3/b12-8-,23-5?,25-9?,27-18?
InChIKeyUQTDMWNALLVNPN-MLWIGINBSA-N
MW456.63 g/mol
LogP5.01
Rot. Bonds2

About 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one

8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123332255) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123332255
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCC1=NC2=C(CCC=C(C3=CC(=O)N4C=C(N5CCNCC5)C=CC4=CCC3C)/C=C\2)CC1C
InChIInChI=1S/C29H36N4O/c1-20-7-9-25-10-11-26(32-15-13-30-14-16-32)19-33(25)29(34)18-27(20)23-5-4-6-24-17-21(2)22(3)31-28(24)12-8-23/h5,8-12,18-21,30H,4,6-7,13-17H2,1-3H3/b12-8-,23-5?,25-9?,27-18?
InChIKeyUQTDMWNALLVNPN-MLWIGINBSA-N
XLogP5.01
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-methyl-3-piperazin-1-yl-8-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123920499
8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
9-methyl-8-(4-methylimidazol-1-yl)-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123165326
8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123498856
8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123181368
8-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-[4-(2-methoxyethyl)piperazin-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123883919
8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123762775
2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885451
6-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-piperazin-1-ylcyclohexa-2,4-diene-1-carboxamide;hydrochloride
CID 172609759
(2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine
CID 142511299
3,4-dimethyl-5-piperazin-1-ylpyridazine
CID 91150829
2-(5-fluoro-3-pyridinyl)-7-piperazin-1-yl-4H-pyrido[1,2-a]pyrimidine
CID 166059157

Frequently Asked Questions

What is the IUPAC name of 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123332255) is 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one is CC1=NC2=C(CCC=C(C3=CC(=O)N4C=C(N5CCNCC5)C=CC4=CCC3C)/C=C\2)CC1C.
What is the InChIKey of 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is UQTDMWNALLVNPN-MLWIGINBSA-N. The full InChI is InChI=1S/C29H36N4O/c1-20-7-9-25-10-11-26(32-15-13-30-14-16-32)19-33(25)29(34)18-27(20)23-5-4-6-24-17-21(2)22(3)31-28(24)12-8-23/h5,8-12,18-21,30H,4,6-7,13-17H2,1-3H3/b12-8-,23-5?,25-9?,27-18?.
What are the key properties of 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 456.63 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123332255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).