3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid

C24H30N4O5 — CID 70042461

IUPAC3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid
SMILESCCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26N4O.C4H4O4/c1-4-23(5-2)20(25)21-24-13-14-12-18-15(9-7-11-22(18)3)16-8-6-10-17(24)19(14)16;5-3(6)1-2-4(7)8/h6,8-10,13,18H,4-5,7,11-12H2,1-3H3,(H,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-;/m1./s1
InChIKeyLXAQHVXOUYATQQ-PSFGXCKZSA-N
MW454.53 g/mol
LogP3.00
Rot. Bonds5

About 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid

3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid (PubChem CID 70042461) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid
PubChem CID70042461
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid
SMILESCCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26N4O.C4H4O4/c1-4-23(5-2)20(25)21-24-13-14-12-18-15(9-7-11-22(18)3)16-8-6-10-17(24)19(14)16;5-3(6)1-2-4(7)8/h6,8-10,13,18H,4-5,7,11-12H2,1-3H3,(H,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-;/m1./s1
InChIKeyLXAQHVXOUYATQQ-PSFGXCKZSA-N
XLogP3.00
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid with MolForge

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Related Compounds

3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56978856
3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57116316
3-[(6aR)-5-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 70395374
3-[(6aR)-7-methyl-5-trimethylsilyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57005445
3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57172997
3-[(6aR)-7-methyl-5-(2-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 70388289
3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57308945
3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 42630751
(5R)-N-ethyl-12-formyl-7-methyl-N-propyl-7,12-diazatetracyclo[8.6.1.02,8.013,17]heptadeca-1(17),2,10,13,15-pentaene-5-carboxamide
CID 170763728
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
(6aR,9R)-4-N,9-N,9-N-triethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4,9-dicarboxamide
CID 170763652
(6aR,9R)-4-(cyclopropanecarbonyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 155884675

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid?
The IUPAC name of 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid (CID 70042461) is 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid is CCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid?
The InChIKey is LXAQHVXOUYATQQ-PSFGXCKZSA-N. The full InChI is InChI=1S/C20H26N4O.C4H4O4/c1-4-23(5-2)20(25)21-24-13-14-12-18-15(9-7-11-22(18)3)16-8-6-10-17(24)19(14)16;5-3(6)1-2-4(7)8/h6,8-10,13,18H,4-5,7,11-12H2,1-3H3,(H,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-;/m1./s1.
What are the key properties of 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid?
3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid has a molecular weight of 454.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70042461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).