tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

C27H33N3O4 — CID 58919429

IUPACtert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2C(c3ccccc3)Nc3ccc(C(=O)N4CCOCC4)cc3[C@H]21
InChIInChI=1S/C27H33N3O4/c1-27(2,3)34-26(32)30-12-11-20-23(18-7-5-4-6-8-18)28-22-10-9-19(17-21(22)24(20)30)25(31)29-13-15-33-16-14-29/h4-10,17,20,23-24,28H,11-16H2,1-3H3/t20-,23?,24-/m0/s1
InChIKeyLGSKNAKFFYHCCL-PXTRNLTBSA-N
MW463.58 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (PubChem CID 58919429) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
PubChem CID58919429
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nametert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2C(c3ccccc3)Nc3ccc(C(=O)N4CCOCC4)cc3[C@H]21
InChIInChI=1S/C27H33N3O4/c1-27(2,3)34-26(32)30-12-11-20-23(18-7-5-4-6-8-18)28-22-10-9-19(17-21(22)24(20)30)25(31)29-13-15-33-16-14-29/h4-10,17,20,23-24,28H,11-16H2,1-3H3/t20-,23?,24-/m0/s1
InChIKeyLGSKNAKFFYHCCL-PXTRNLTBSA-N
XLogP4.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919356
tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 67150720
[(3aR,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-morpholin-4-ylmethanone
CID 7188062
methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
CID 101144444
morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
CID 17239156
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-morpholin-4-ylmethanone
CID 17242790
tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate
CID 58956336
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 67155228

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2C(c3ccccc3)Nc3ccc(C(=O)N4CCOCC4)cc3[C@H]21.
What is the InChIKey of tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The InChIKey is LGSKNAKFFYHCCL-PXTRNLTBSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-27(2,3)34-26(32)30-12-11-20-23(18-7-5-4-6-8-18)28-22-10-9-19(17-21(22)24(20)30)25(31)29-13-15-33-16-14-29/h4-10,17,20,23-24,28H,11-16H2,1-3H3/t20-,23?,24-/m0/s1.
What are the key properties of tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is sourced from PubChem (CID 58919429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).