3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

C22H28N4O — CID 56978856

IUPAC3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C3CC3)[C@@H]1C2
InChIInChI=1S/C22H28N4O/c1-3-24(4-2)22(27)23-26-14-15-13-20-17(8-6-12-25(20)16-10-11-16)18-7-5-9-19(26)21(15)18/h5,7-9,14,16,20H,3-4,6,10-13H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyCOUKNQJLCPASKS-HXUWFJFHSA-N
MW364.49 g/mol
LogP3.82
Rot. Bonds4

About 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 56978856) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID56978856
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C3CC3)[C@@H]1C2
InChIInChI=1S/C22H28N4O/c1-3-24(4-2)22(27)23-26-14-15-13-20-17(8-6-12-25(20)16-10-11-16)18-7-5-9-19(26)21(15)18/h5,7-9,14,16,20H,3-4,6,10-13H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyCOUKNQJLCPASKS-HXUWFJFHSA-N
XLogP3.82
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea with MolForge

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Related Compounds

3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57116316
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
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-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57308945
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,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 42630751
3-[(6aR)-5-methyl-7-propyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
CID 57019490
(6aR,9R)-7-cyclopentyl-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 178007443
(6aR)-7-cyano-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carbohydrazide
CID 88630902
(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-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (CID 56978856) is 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is CCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C3CC3)[C@@H]1C2.
What is the InChIKey of 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is COUKNQJLCPASKS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-24(4-2)22(27)23-26-14-15-13-20-17(8-6-12-25(20)16-10-11-16)18-7-5-9-19(26)21(15)18/h5,7-9,14,16,20H,3-4,6,10-13H2,1-2H3,(H,23,27)/t20-/m1/s1.
What are the key properties of 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 364.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 56978856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).