(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C23H25ClN4O3 — CID 98623594

IUPAC(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C23H25ClN4O3/c24-17-3-1-15(2-4-17)13-26-9-10-27-21-8-7-19(28(30)31)11-16(21)12-20(22(27)14-26)23(29)25-18-5-6-18/h1-4,7-8,11,18,20,22H,5-6,9-10,12-14H2,(H,25,29)/t20-,22+/m1/s1
InChIKeyOMJJVXJCYLSUJZ-IRLDBZIGSA-N
MW440.93 g/mol
LogP3.39
Rot. Bonds5

About (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98623594) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID98623594
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C23H25ClN4O3/c24-17-3-1-15(2-4-17)13-26-9-10-27-21-8-7-19(28(30)31)11-16(21)12-20(22(27)14-26)23(29)25-18-5-6-18/h1-4,7-8,11,18,20,22H,5-6,9-10,12-14H2,(H,25,29)/t20-,22+/m1/s1
InChIKeyOMJJVXJCYLSUJZ-IRLDBZIGSA-N
XLogP3.39
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897583
3-[(4-chlorophenyl)methyl]-N-cyclohexyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803611
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98754810
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123239
N-benzyl-3-[(4-chlorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800806
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728810
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118912
(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
(4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728896
(4aR,5R)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728894
(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730183
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98623594) is (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12.
What is the InChIKey of (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is OMJJVXJCYLSUJZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c24-17-3-1-15(2-4-17)13-26-9-10-27-21-8-7-19(28(30)31)11-16(21)12-20(22(27)14-26)23(29)25-18-5-6-18/h1-4,7-8,11,18,20,22H,5-6,9-10,12-14H2,(H,25,29)/t20-,22+/m1/s1.
What are the key properties of (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98623594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).