2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide

C26H31N5O3 — CID 93060100

IUPAC2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21)NCc1ccccn1
InChIInChI=1S/C26H31N5O3/c32-24(28-17-20-8-2-4-12-27-20)18-31-23-16-19(25(33)29-13-5-1-6-14-29)10-11-21(23)30-15-7-3-9-22(30)26(31)34/h2,4,8,10-12,16,22H,1,3,5-7,9,13-15,17-18H2,(H,28,32)/t22-/m0/s1
InChIKeyCTAQPPCPVXFGLL-QFIPXVFZSA-N
MW461.57 g/mol
LogP2.73
Rot. Bonds5

About 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 93060100) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID93060100
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21)NCc1ccccn1
InChIInChI=1S/C26H31N5O3/c32-24(28-17-20-8-2-4-12-27-20)18-31-23-16-19(25(33)29-13-5-1-6-14-29)10-11-21(23)30-15-7-3-9-22(30)26(31)34/h2,4,8,10-12,16,22H,1,3,5-7,9,13-15,17-18H2,(H,28,32)/t22-/m0/s1
InChIKeyCTAQPPCPVXFGLL-QFIPXVFZSA-N
XLogP2.73
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Related Compounds

N,N-diethyl-6-oxo-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029950
2-[6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53008416
2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 93060195
N-cyclooctyl-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 22578624
2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide
CID 93060147
2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-propylacetamide
CID 92752153
2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-methoxyethyl)acetamide
CID 93060166
2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-ethoxyphenyl)acetamide
CID 93060178
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 78149585
(6aR)-N,N-dimethyl-6-oxo-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 95074739
N-[2-(furan-2-yl)ethyl]-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 46353612
2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 93060175

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 93060100) is 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide is O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21)NCc1ccccn1.
What is the InChIKey of 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is CTAQPPCPVXFGLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O3/c32-24(28-17-20-8-2-4-12-27-20)18-31-23-16-19(25(33)29-13-5-1-6-14-29)10-11-21(23)30-15-7-3-9-22(30)26(31)34/h2,4,8,10-12,16,22H,1,3,5-7,9,13-15,17-18H2,(H,28,32)/t22-/m0/s1.
What are the key properties of 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 461.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 93060100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).