(4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H27ClN4O3 — CID 93118855

IUPAC(4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESC[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12)c1ccccc1
InChIInChI=1S/C27H27ClN4O3/c1-18(19-7-3-2-4-8-19)29-27(33)22-16-20-15-21(32(34)35)11-12-24(20)31-14-13-30(17-26(22)31)25-10-6-5-9-23(25)28/h2-12,15,18,22,26H,13-14,16-17H2,1H3,(H,29,33)/t18-,22-,26+/m0/s1
InChIKeyLDGPGPSPEVEWQT-HBTLOVQCSA-N
MW490.99 g/mol
LogP4.99
Rot. Bonds5

About (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118855) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93118855
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name(4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESC[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12)c1ccccc1
InChIInChI=1S/C27H27ClN4O3/c1-18(19-7-3-2-4-8-19)29-27(33)22-16-20-15-21(32(34)35)11-12-24(20)31-14-13-30(17-26(22)31)25-10-6-5-9-23(25)28/h2-12,15,18,22,26H,13-14,16-17H2,1H3,(H,29,33)/t18-,22-,26+/m0/s1
InChIKeyLDGPGPSPEVEWQT-HBTLOVQCSA-N
XLogP4.99
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.99
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

(4aR,5R)-3-(4-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728803
(4aS,5S)-8-nitro-3-phenyl-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118894
(4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31850834
(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-fluorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732673
(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118889
(4aR,5R)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728312
(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564
ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123205
(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732201
N-ethyl-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803548

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118855) is (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12)c1ccccc1.
What is the InChIKey of (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is LDGPGPSPEVEWQT-HBTLOVQCSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-18(19-7-3-2-4-8-19)29-27(33)22-16-20-15-21(32(34)35)11-12-24(20)31-14-13-30(17-26(22)31)25-10-6-5-9-23(25)28/h2-12,15,18,22,26H,13-14,16-17H2,1H3,(H,29,33)/t18-,22-,26+/m0/s1.
What are the key properties of (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 490.99 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).