(6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide

C26H39N5O2 — CID 92751387

IUPAC(6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
SMILESO=C(NCCCN1CCN(C2CCCCC2)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21
InChIInChI=1S/C26H39N5O2/c32-25(20-10-11-23-22(19-20)28-26(33)24-9-4-5-14-31(23)24)27-12-6-13-29-15-17-30(18-16-29)21-7-2-1-3-8-21/h10-11,19,21,24H,1-9,12-18H2,(H,27,32)(H,28,33)/t24-/m1/s1
InChIKeyZYCXSLMHZRRRJJ-XMMPIXPASA-N
MW453.63 g/mol
LogP3.07
Rot. Bonds6

About (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide

(6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide (PubChem CID 92751387) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name(6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
PubChem CID92751387
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name(6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
SMILESO=C(NCCCN1CCN(C2CCCCC2)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21
InChIInChI=1S/C26H39N5O2/c32-25(20-10-11-23-22(19-20)28-26(33)24-9-4-5-14-31(23)24)27-12-6-13-29-15-17-30(18-16-29)21-7-2-1-3-8-21/h10-11,19,21,24H,1-9,12-18H2,(H,27,32)(H,28,33)/t24-/m1/s1
InChIKeyZYCXSLMHZRRRJJ-XMMPIXPASA-N
XLogP3.07
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide with MolForge

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Related Compounds

6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349932
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349925
(6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751383
6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349894
(6aR)-6-oxo-N-(3-propan-2-yloxypropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726267
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891
N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889
N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349902
(6aS)-N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726258
(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 41036602
N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 20883657
3-oxo-2-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3239345

Frequently Asked Questions

What is the IUPAC name of (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The IUPAC name of (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide (CID 92751387) is (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide.
What is the SMILES notation for (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The canonical SMILES for (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide is O=C(NCCCN1CCN(C2CCCCC2)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21.
What is the InChIKey of (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is ZYCXSLMHZRRRJJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H39N5O2/c32-25(20-10-11-23-22(19-20)28-26(33)24-9-4-5-14-31(23)24)27-12-6-13-29-15-17-30(18-16-29)21-7-2-1-3-8-21/h10-11,19,21,24H,1-9,12-18H2,(H,27,32)(H,28,33)/t24-/m1/s1.
What are the key properties of (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
(6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 92751387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).