(6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid

C29H39N3O6 — CID 67875571

IUPAC(6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
SMILESCCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)NC3CCC(OC)CC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H35N3O2.C4H4O4/c1-4-28-15-16-13-23-21(20-6-5-7-22(28)24(16)20)12-17(14-27(23)2)25(29)26-18-8-10-19(30-3)11-9-18;5-3(6)1-2-4(7)8/h5-7,15,17-19,21,23H,4,8-14H2,1-3H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18?,19?,21+,23-;/m1./s1
InChIKeyCRZCQQZTDRHXBX-QVZAQCKISA-N
MW525.65 g/mol
LogP3.41
Rot. Bonds6

About (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid

(6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid (PubChem CID 67875571) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
PubChem CID67875571
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Name(6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
SMILESCCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)NC3CCC(OC)CC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H35N3O2.C4H4O4/c1-4-28-15-16-13-23-21(20-6-5-7-22(28)24(16)20)12-17(14-27(23)2)25(29)26-18-8-10-19(30-3)11-9-18;5-3(6)1-2-4(7)8/h5-7,15,17-19,21,23H,4,8-14H2,1-3H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18?,19?,21+,23-;/m1./s1
InChIKeyCRZCQQZTDRHXBX-QVZAQCKISA-N
XLogP3.41
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.41
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 (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The IUPAC name of (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid (CID 67875571) is (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The canonical SMILES for (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid is CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)NC3CCC(OC)CC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The InChIKey is CRZCQQZTDRHXBX-QVZAQCKISA-N. The full InChI is InChI=1S/C25H35N3O2.C4H4O4/c1-4-28-15-16-13-23-21(20-6-5-7-22(28)24(16)20)12-17(14-27(23)2)25(29)26-18-8-10-19(30-3)11-9-18;5-3(6)1-2-4(7)8/h5-7,15,17-19,21,23H,4,8-14H2,1-3H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18?,19?,21+,23-;/m1./s1.
What are the key properties of (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
(6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid has a molecular weight of 525.65 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 67875571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).