dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate

C40H42N6O6 — CID 54580420

IUPACdimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(CCCCCn3cc(-c4ccc(OC)cc4C)nn3)c3ccccc3[C@@]23CCC(=O)N(Cc2ccccc2)C3=N1
InChIInChI=1S/C40H42N6O6/c1-26-23-28(50-2)17-18-29(26)31-25-44(43-42-31)21-11-6-12-22-45-32-16-10-9-15-30(32)40-20-19-33(47)46(24-27-13-7-5-8-14-27)39(40)41-35(38(49)52-4)34(36(40)45)37(48)51-3/h5,7-10,13-18,23,25,36H,6,11-12,19-22,24H2,1-4H3/t36-,40-/m0/s1
InChIKeyFVDMVKRZMJTXTH-PUAPYOPTSA-N
MW702.81 g/mol
LogP5.39
Rot. Bonds12

About dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate

dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate (PubChem CID 54580420) has the molecular formula C40H42N6O6 and a molecular weight of 702.81 g/mol. Its IUPAC name is dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate
PubChem CID54580420
Molecular FormulaC40H42N6O6
Molecular Weight702.81 g/mol
Exact Mass702.32
IUPAC Namedimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(CCCCCn3cc(-c4ccc(OC)cc4C)nn3)c3ccccc3[C@@]23CCC(=O)N(Cc2ccccc2)C3=N1
InChIInChI=1S/C40H42N6O6/c1-26-23-28(50-2)17-18-29(26)31-25-44(43-42-31)21-11-6-12-22-45-32-16-10-9-15-30(32)40-20-19-33(47)46(24-27-13-7-5-8-14-27)39(40)41-35(38(49)52-4)34(36(40)45)37(48)51-3/h5,7-10,13-18,23,25,36H,6,11-12,19-22,24H2,1-4H3/t36-,40-/m0/s1
InChIKeyFVDMVKRZMJTXTH-PUAPYOPTSA-N
XLogP5.39
TPSA128.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate?
The IUPAC name of dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate (CID 54580420) is dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate?
The canonical SMILES for dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2N(CCCCCn3cc(-c4ccc(OC)cc4C)nn3)c3ccccc3[C@@]23CCC(=O)N(Cc2ccccc2)C3=N1.
What is the InChIKey of dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate?
The InChIKey is FVDMVKRZMJTXTH-PUAPYOPTSA-N. The full InChI is InChI=1S/C40H42N6O6/c1-26-23-28(50-2)17-18-29(26)31-25-44(43-42-31)21-11-6-12-22-45-32-16-10-9-15-30(32)40-20-19-33(47)46(24-27-13-7-5-8-14-27)39(40)41-35(38(49)52-4)34(36(40)45)37(48)51-3/h5,7-10,13-18,23,25,36H,6,11-12,19-22,24H2,1-4H3/t36-,40-/m0/s1.
What are the key properties of dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate?
dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate has a molecular weight of 702.81 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate is sourced from PubChem (CID 54580420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).