(7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one

C31H37ClN4O — CID 123217346

IUPAC(7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCC1=NC2=C(CCC=C(/C3=C/C(=O)N4C=C(N5CCN6CCCC6C5)C=CC4=CCC3C)C=C2Cl)CC1
InChIInChI=1S/C31H37ClN4O/c1-21-8-11-25-12-13-27(35-16-15-34-14-4-7-26(34)19-35)20-36(25)30(37)18-28(21)24-6-3-5-23-10-9-22(2)33-31(23)29(32)17-24/h6,11-13,17-18,20-21,26H,3-5,7-10,14-16,19H2,1-2H3/b24-6?,25-11?,28-18+,29-17?
InChIKeyQRDIESQHENUEHU-FDVSUXFGSA-N
MW517.12 g/mol
LogP6.21
Rot. Bonds2

About (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one

(7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123217346) has the molecular formula C31H37ClN4O and a molecular weight of 517.12 g/mol. Its IUPAC name is (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name(7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123217346
Molecular FormulaC31H37ClN4O
Molecular Weight517.12 g/mol
Exact Mass516.27
IUPAC Name(7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCC1=NC2=C(CCC=C(/C3=C/C(=O)N4C=C(N5CCN6CCCC6C5)C=CC4=CCC3C)C=C2Cl)CC1
InChIInChI=1S/C31H37ClN4O/c1-21-8-11-25-12-13-27(35-16-15-34-14-4-7-26(34)19-35)20-36(25)30(37)18-28(21)24-6-3-5-23-10-9-22(2)33-31(23)29(32)17-24/h6,11-13,17-18,20-21,26H,3-5,7-10,14-16,19H2,1-2H3/b24-6?,25-11?,28-18+,29-17?
InChIKeyQRDIESQHENUEHU-FDVSUXFGSA-N
XLogP6.21
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one with MolForge

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Related Compounds

9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123526991
3-(4-cyclopropylpiperazin-1-yl)-8-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-9-methyl-9,10-dihydro-6H-pyrido[1,2-a]azocin-6-ol
CID 123798658
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2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-methyl-1H-pyrimidin-6-one
CID 137058231
8-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-3-(1-ethylpiperidin-4-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123964660
7-(1,4-diazabicyclo[4.2.0]octan-4-yl)-2-(8-hydroxy-2-methylimidazo[1,2-a]pyridin-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885230
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
CID 68696444
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-9-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
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CID 79930620

Frequently Asked Questions

What is the IUPAC name of (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123217346) is (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is CC1=NC2=C(CCC=C(/C3=C/C(=O)N4C=C(N5CCN6CCCC6C5)C=CC4=CCC3C)C=C2Cl)CC1.
What is the InChIKey of (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is QRDIESQHENUEHU-FDVSUXFGSA-N. The full InChI is InChI=1S/C31H37ClN4O/c1-21-8-11-25-12-13-27(35-16-15-34-14-4-7-26(34)19-35)20-36(25)30(37)18-28(21)24-6-3-5-23-10-9-22(2)33-31(23)29(32)17-24/h6,11-13,17-18,20-21,26H,3-5,7-10,14-16,19H2,1-2H3/b24-6?,25-11?,28-18+,29-17?.
What are the key properties of (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
(7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 517.12 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-(10-chloro-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123217346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).