N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid

C28H37N3O6 — CID 54583116

IUPACN-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid
SMILESCOC1CCC(C(=O)N[C@@H]2C[C@@H]3c4cccc5c4c(cn5C)C[C@H]3N(C)C2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H33N3O2.C4H4O4/c1-26-13-16-11-22-20(19-5-4-6-21(26)23(16)19)12-17(14-27(22)2)25-24(28)15-7-9-18(29-3)10-8-15;5-3(6)1-2-4(7)8/h4-6,13,15,17-18,20,22H,7-12,14H2,1-3H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t15?,17-,18?,20-,22-;/m1./s1
InChIKeyCVRCKOAOPWTJGE-VLFCCIMLSA-N
MW511.62 g/mol
LogP2.92
Rot. Bonds5

About N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid

N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid (PubChem CID 54583116) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid
PubChem CID54583116
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC NameN-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid
SMILESCOC1CCC(C(=O)N[C@@H]2C[C@@H]3c4cccc5c4c(cn5C)C[C@H]3N(C)C2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H33N3O2.C4H4O4/c1-26-13-16-11-22-20(19-5-4-6-21(26)23(16)19)12-17(14-27(22)2)25-24(28)15-7-9-18(29-3)10-8-15;5-3(6)1-2-4(7)8/h4-6,13,15,17-18,20,22H,7-12,14H2,1-3H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t15?,17-,18?,20-,22-;/m1./s1
InChIKeyCVRCKOAOPWTJGE-VLFCCIMLSA-N
XLogP2.92
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid?
The IUPAC name of N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid (CID 54583116) is N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid is COC1CCC(C(=O)N[C@@H]2C[C@@H]3c4cccc5c4c(cn5C)C[C@H]3N(C)C2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid?
The InChIKey is CVRCKOAOPWTJGE-VLFCCIMLSA-N. The full InChI is InChI=1S/C24H33N3O2.C4H4O4/c1-26-13-16-11-22-20(19-5-4-6-21(26)23(16)19)12-17(14-27(22)2)25-24(28)15-7-9-18(29-3)10-8-15;5-3(6)1-2-4(7)8/h4-6,13,15,17-18,20,22H,7-12,14H2,1-3H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t15?,17-,18?,20-,22-;/m1./s1.
What are the key properties of N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid?
N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid has a molecular weight of 511.62 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-4-methoxycyclohexane-1-carboxamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 54583116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).