ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate

C25H30N6O3 — CID 102453879

IUPACethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)NCc1ccccc1)[C@H](CCCN=[N+]=[N-])N2
InChIInChI=1S/C25H30N6O3/c1-2-34-24(32)18-10-11-22-20(15-18)23-19(21(29-22)9-6-13-28-30-26)12-14-31(23)25(33)27-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19,21,23,29H,2,6,9,12-14,16H2,1H3,(H,27,33)/t19-,21+,23-/m1/s1
InChIKeyIKLGPJSXLUVSSK-UNWVZKJWSA-N
MW462.55 g/mol
LogP5.02
Rot. Bonds8

About ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate

ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate (PubChem CID 102453879) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
PubChem CID102453879
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Nameethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)NCc1ccccc1)[C@H](CCCN=[N+]=[N-])N2
InChIInChI=1S/C25H30N6O3/c1-2-34-24(32)18-10-11-22-20(15-18)23-19(21(29-22)9-6-13-28-30-26)12-14-31(23)25(33)27-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19,21,23,29H,2,6,9,12-14,16H2,1H3,(H,27,33)/t19-,21+,23-/m1/s1
InChIKeyIKLGPJSXLUVSSK-UNWVZKJWSA-N
XLogP5.02
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate with MolForge

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Related Compounds

1-O-benzyl 8-O-methyl (3aS,4R)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
CID 135005175
methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
CID 101144444
methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
CID 11752832
ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427858
methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate
CID 11954449
ethyl N-[1-(benzylcarbamoyl)piperidin-4-yl]carbamate
CID 110821710
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90428832
ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 163064560
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666187
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The IUPAC name of ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate (CID 102453879) is ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The canonical SMILES for ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate is CCOC(=O)c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)NCc1ccccc1)[C@H](CCCN=[N+]=[N-])N2.
What is the InChIKey of ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The InChIKey is IKLGPJSXLUVSSK-UNWVZKJWSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-2-34-24(32)18-10-11-22-20(15-18)23-19(21(29-22)9-6-13-28-30-26)12-14-31(23)25(33)27-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19,21,23,29H,2,6,9,12-14,16H2,1H3,(H,27,33)/t19-,21+,23-/m1/s1.
What are the key properties of ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate is sourced from PubChem (CID 102453879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).