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

C26H33N5O2 — CID 92751383

IUPAC(6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21
InChIInChI=1S/C26H33N5O2/c32-25(21-9-10-23-22(18-21)28-26(33)24-8-4-5-12-31(23)24)27-11-13-29-14-16-30(17-15-29)19-20-6-2-1-3-7-20/h1-3,6-7,9-10,18,24H,4-5,8,11-17,19H2,(H,27,32)(H,28,33)/t24-/m1/s1
InChIKeyBBIXNCQPYJNOMQ-XMMPIXPASA-N
MW447.58 g/mol
LogP2.55
Rot. Bonds6

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

(6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide (PubChem CID 92751383) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name(6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
PubChem CID92751383
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name(6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21
InChIInChI=1S/C26H33N5O2/c32-25(21-9-10-23-22(18-21)28-26(33)24-8-4-5-12-31(23)24)27-11-13-29-14-16-30(17-15-29)19-20-6-2-1-3-7-20/h1-3,6-7,9-10,18,24H,4-5,8,11-17,19H2,(H,27,32)(H,28,33)/t24-/m1/s1
InChIKeyBBIXNCQPYJNOMQ-XMMPIXPASA-N
XLogP2.55
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349894
N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889
6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349932
(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
(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9490303
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
N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 20883657
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
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891
(6aR)-6-oxo-N-(3-propan-2-yloxypropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726267
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310

Frequently Asked Questions

What is the IUPAC name of (6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The IUPAC name of (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) is (6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide.
What is the SMILES notation for (6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The canonical SMILES for (6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide is O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21.
What is the InChIKey of (6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is BBIXNCQPYJNOMQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N5O2/c32-25(21-9-10-23-22(18-21)28-26(33)24-8-4-5-12-31(23)24)27-11-13-29-14-16-30(17-15-29)19-20-6-2-1-3-7-20/h1-3,6-7,9-10,18,24H,4-5,8,11-17,19H2,(H,27,32)(H,28,33)/t24-/m1/s1.
What are the key properties of (6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
(6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 92751383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).