N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)

C31H35N3O11 — CID 6438805

IUPACN-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)
SMILESCOc1cc2c(cc1OC)[C@H]1CN(C)CC[C@H]1N=C2c1ccc(NC(C)=O)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27N3O3.2C4H4O4/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23;2*5-3(6)1-2-4(7)8/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t19-,20-;;/m1../s1
InChIKeyBWJFLHODOYZAML-GODXOYSCSA-N
MW625.63 g/mol
LogP2.72
Rot. Bonds8

About N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)

N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid) (PubChem CID 6438805) has the molecular formula C31H35N3O11 and a molecular weight of 625.63 g/mol. Its IUPAC name is N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound NameN-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)
PubChem CID6438805
Molecular FormulaC31H35N3O11
Molecular Weight625.63 g/mol
Exact Mass625.23
IUPAC NameN-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)
SMILESCOc1cc2c(cc1OC)[C@H]1CN(C)CC[C@H]1N=C2c1ccc(NC(C)=O)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27N3O3.2C4H4O4/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23;2*5-3(6)1-2-4(7)8/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t19-,20-;;/m1../s1
InChIKeyBWJFLHODOYZAML-GODXOYSCSA-N
XLogP2.72
TPSA212.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.63
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)?
The IUPAC name of N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid) (CID 6438805) is N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid).
What is the SMILES notation for N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)?
The canonical SMILES for N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid) is COc1cc2c(cc1OC)[C@H]1CN(C)CC[C@H]1N=C2c1ccc(NC(C)=O)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)?
The InChIKey is BWJFLHODOYZAML-GODXOYSCSA-N. The full InChI is InChI=1S/C23H27N3O3.2C4H4O4/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23;2*5-3(6)1-2-4(7)8/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t19-,20-;;/m1../s1.
What are the key properties of N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid)?
N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid) has a molecular weight of 625.63 g/mol, XLogP of 2.72, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6438805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).