(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C23H25N5O4 — CID 99732615

IUPAC(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12
InChIInChI=1S/C23H25N5O4/c1-32-11-8-25-23(29)19-13-17-12-18(28(30)31)6-7-21(17)27-10-9-26(15-22(19)27)20-5-3-2-4-16(20)14-24/h2-7,12,19,22H,8-11,13,15H2,1H3,(H,25,29)/t19-,22-/m0/s1
InChIKeyCPMLUEKTCKHYHM-UGKGYDQZSA-N
MW435.48 g/mol
LogP2.10
Rot. Bonds6

About (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99732615) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99732615
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12
InChIInChI=1S/C23H25N5O4/c1-32-11-8-25-23(29)19-13-17-12-18(28(30)31)6-7-21(17)27-10-9-26(15-22(19)27)20-5-3-2-4-16(20)14-24/h2-7,12,19,22H,8-11,13,15H2,1H3,(H,25,29)/t19-,22-/m0/s1
InChIKeyCPMLUEKTCKHYHM-UGKGYDQZSA-N
XLogP2.10
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118938
(4aR,5S)-3-(2-cyanophenyl)-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118940
3-(2-cyanophenyl)-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 46130783
(4aR,5R)-3-(4-chlorophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732211
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119262
(4aR,5S)-3-(4-methoxyphenyl)-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732589
N-ethyl-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803548
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728881
2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 98624181
(4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123160
(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732640
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123166

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99732615) is (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12.
What is the InChIKey of (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is CPMLUEKTCKHYHM-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-32-11-8-25-23(29)19-13-17-12-18(28(30)31)6-7-21(17)27-10-9-26(15-22(19)27)20-5-3-2-4-16(20)14-24/h2-7,12,19,22H,8-11,13,15H2,1H3,(H,25,29)/t19-,22-/m0/s1.
What are the key properties of (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99732615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).