(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C23H32N4O4 — CID 93123297

IUPAC(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12
InChIInChI=1S/C23H32N4O4/c28-23(24-14-19-6-3-11-31-19)20-13-16-12-18(27(29)30)7-8-21(16)26-10-9-25(15-22(20)26)17-4-1-2-5-17/h7-8,12,17,19-20,22H,1-6,9-11,13-15H2,(H,24,28)/t19-,20-,22-/m0/s1
InChIKeyGZWSQYUSRHVIJX-ONTIZHBOSA-N
MW428.53 g/mol
LogP2.50
Rot. Bonds5

About (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123297) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93123297
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12
InChIInChI=1S/C23H32N4O4/c28-23(24-14-19-6-3-11-31-19)20-13-16-12-18(27(29)30)7-8-21(16)26-10-9-25(15-22(20)26)17-4-1-2-5-17/h7-8,12,17,19-20,22H,1-6,9-11,13-15H2,(H,24,28)/t19-,20-,22-/m0/s1
InChIKeyGZWSQYUSRHVIJX-ONTIZHBOSA-N
XLogP2.50
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123128
3-(2-cyanophenyl)-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 46130783
(4aR,5S)-3-(2-cyanophenyl)-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118940
(4aS,5R)-N-(furan-2-ylmethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31848552
(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
(4aR,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93118824
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
(4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118728
(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123561
(4aR,5R)-8-nitro-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123138
3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803509
(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118938

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93123297) is (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is GZWSQYUSRHVIJX-ONTIZHBOSA-N. The full InChI is InChI=1S/C23H32N4O4/c28-23(24-14-19-6-3-11-31-19)20-13-16-12-18(27(29)30)7-8-21(16)26-10-9-25(15-22(20)26)17-4-1-2-5-17/h7-8,12,17,19-20,22H,1-6,9-11,13-15H2,(H,24,28)/t19-,20-,22-/m0/s1.
What are the key properties of (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).