benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate

C28H32N2O6 — CID 78031206

IUPACbenzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
SMILESCOC(=O)C(C)OC(=O)N(C1CC1)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC21
InChIInChI=1S/C28H32N2O6/c1-18(26(31)34-2)36-28(33)29(20-15-16-20)25-21-11-6-7-13-23(21)30(24-14-8-12-22(24)25)27(32)35-17-19-9-4-3-5-10-19/h3-7,9-11,13,18,20,22,24-25H,8,12,14-17H2,1-2H3
InChIKeyNKVGNTOFPPHRIH-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.22
Rot. Bonds6

About benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate

benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate (PubChem CID 78031206) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate.

Molecular Properties

Compound Namebenzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
PubChem CID78031206
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Namebenzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
SMILESCOC(=O)C(C)OC(=O)N(C1CC1)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC21
InChIInChI=1S/C28H32N2O6/c1-18(26(31)34-2)36-28(33)29(20-15-16-20)25-21-11-6-7-13-23(21)30(24-14-8-12-22(24)25)27(32)35-17-19-9-4-3-5-10-19/h3-7,9-11,13,18,20,22,24-25H,8,12,14-17H2,1-2H3
InChIKeyNKVGNTOFPPHRIH-UHFFFAOYSA-N
XLogP5.22
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate with MolForge

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Related Compounds

4-[cyclopropyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methyl-4-oxobutanoic acid
CID 71136472
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
CID 90148200
4-[cyclopropyl-[4-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136106
benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 71135089
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596
4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid
CID 71142156
4-[cyclopropyl-[6-(1-hydroxyethyl)-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71135168
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71118076
(2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid
CID 71136133
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid
CID 71142288

Frequently Asked Questions

What is the IUPAC name of benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate?
The IUPAC name of benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate (CID 78031206) is benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate.
What is the SMILES notation for benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate?
The canonical SMILES for benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate is COC(=O)C(C)OC(=O)N(C1CC1)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC21.
What is the InChIKey of benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate?
The InChIKey is NKVGNTOFPPHRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-18(26(31)34-2)36-28(33)29(20-15-16-20)25-21-11-6-7-13-23(21)30(24-14-8-12-22(24)25)27(32)35-17-19-9-4-3-5-10-19/h3-7,9-11,13,18,20,22,24-25H,8,12,14-17H2,1-2H3.
What are the key properties of benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate?
benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate is sourced from PubChem (CID 78031206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).