prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

C24H27N3O4 — CID 58919341

IUPACprop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H]2C(c3ccco3)Nc3ccc(C(=O)NC4CCC4)cc3[C@H]21
InChIInChI=1S/C24H27N3O4/c1-2-12-31-24(29)27-11-10-17-21(20-7-4-13-30-20)26-19-9-8-15(14-18(19)22(17)27)23(28)25-16-5-3-6-16/h2,4,7-9,13-14,16-17,21-22,26H,1,3,5-6,10-12H2,(H,25,28)/t17-,21?,22-/m0/s1
InChIKeyHZQBIDJIKHJIEK-OWHMDLSXSA-N
MW421.50 g/mol
LogP4.41
Rot. Bonds5

About prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (PubChem CID 58919341) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
PubChem CID58919341
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameprop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H]2C(c3ccco3)Nc3ccc(C(=O)NC4CCC4)cc3[C@H]21
InChIInChI=1S/C24H27N3O4/c1-2-12-31-24(29)27-11-10-17-21(20-7-4-13-30-20)26-19-9-8-15(14-18(19)22(17)27)23(28)25-16-5-3-6-16/h2,4,7-9,13-14,16-17,21-22,26H,1,3,5-6,10-12H2,(H,25,28)/t17-,21?,22-/m0/s1
InChIKeyHZQBIDJIKHJIEK-OWHMDLSXSA-N
XLogP4.41
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-amino-N-cyclopropyl-3-ethyl-2-(furan-2-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 143087337
prop-2-enyl (4aS,10bS)-9-(diethylcarbamoyl)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 58919437
prop-2-enyl 4-(furan-2-carbonylamino)piperidine-1-carboxylate
CID 108559625
prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 129047500
[(3R,4S)-4-amino-2-(furan-2-yl)-3-methyl-1,2,3,4-tetrahydroquinolin-6-yl]-piperidin-1-ylmethanone
CID 143087268
prop-2-enyl 4-[(3-acetyloxybenzoyl)amino]piperidine-1-carboxylate
CID 108559049
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
N-cyclopentyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-9-carboxamide
CID 11639409
3-chloro-N-cyclopentyl-4-[1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl]oxybenzamide
CID 42453495
tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919429
prop-2-enyl 4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 108562791
methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
CID 101144444

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The IUPAC name of prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (CID 58919341) is prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The canonical SMILES for prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is C=CCOC(=O)N1CC[C@H]2C(c3ccco3)Nc3ccc(C(=O)NC4CCC4)cc3[C@H]21.
What is the InChIKey of prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The InChIKey is HZQBIDJIKHJIEK-OWHMDLSXSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-12-31-24(29)27-11-10-17-21(20-7-4-13-30-20)26-19-9-8-15(14-18(19)22(17)27)23(28)25-16-5-3-6-16/h2,4,7-9,13-14,16-17,21-22,26H,1,3,5-6,10-12H2,(H,25,28)/t17-,21?,22-/m0/s1.
What are the key properties of prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aS,9bS)-8-(cyclobutylcarbamoyl)-4-(furan-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is sourced from PubChem (CID 58919341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).