benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate

C30H32N2O4 — CID 90040827

IUPACbenzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3[C@@H]2CCCN3C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C30H32N2O4/c1-19-11-14-26-25(16-19)28-24(27(31-26)23-13-12-22(17-20(23)2)29(33)35-3)10-7-15-32(28)30(34)36-18-21-8-5-4-6-9-21/h4-6,8-9,11-14,16-17,24,27-28,31H,7,10,15,18H2,1-3H3/t24-,27+,28-/m1/s1
InChIKeyAAVYEUKOOCXOBN-FQLPYIGMSA-N
MW484.60 g/mol
LogP6.35
Rot. Bonds4

About benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate

benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate (PubChem CID 90040827) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
PubChem CID90040827
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Namebenzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3[C@@H]2CCCN3C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C30H32N2O4/c1-19-11-14-26-25(16-19)28-24(27(31-26)23-13-12-22(17-20(23)2)29(33)35-3)10-7-15-32(28)30(34)36-18-21-8-5-4-6-9-21/h4-6,8-9,11-14,16-17,24,27-28,31H,7,10,15,18H2,1-3H3/t24-,27+,28-/m1/s1
InChIKeyAAVYEUKOOCXOBN-FQLPYIGMSA-N
XLogP6.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-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
benzyl (3aS,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 15418278
methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
CID 101144444
benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 170281104
benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 154717770
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
benzyl 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542696
methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate
CID 154233016
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412
benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542728

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The IUPAC name of benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate (CID 90040827) is benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate.
What is the SMILES notation for benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The canonical SMILES for benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate is COC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3[C@@H]2CCCN3C(=O)OCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The InChIKey is AAVYEUKOOCXOBN-FQLPYIGMSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-19-11-14-26-25(16-19)28-24(27(31-26)23-13-12-22(17-20(23)2)29(33)35-3)10-7-15-32(28)30(34)36-18-21-8-5-4-6-9-21/h4-6,8-9,11-14,16-17,24,27-28,31H,7,10,15,18H2,1-3H3/t24-,27+,28-/m1/s1.
What are the key properties of benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate is sourced from PubChem (CID 90040827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).