3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

C22H30N4O — CID 57116316

IUPAC3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C(C)C)[C@@H]1C2
InChIInChI=1S/C22H30N4O/c1-5-24(6-2)22(27)23-26-14-16-13-20-17(10-8-12-25(20)15(3)4)18-9-7-11-19(26)21(16)18/h7,9-11,14-15,20H,5-6,8,12-13H2,1-4H3,(H,23,27)/t20-/m1/s1
InChIKeyYTZDYDXBTNNWJW-HXUWFJFHSA-N
MW366.51 g/mol
LogP4.07
Rot. Bonds4

About 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 57116316) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID57116316
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C(C)C)[C@@H]1C2
InChIInChI=1S/C22H30N4O/c1-5-24(6-2)22(27)23-26-14-16-13-20-17(10-8-12-25(20)15(3)4)18-9-7-11-19(26)21(16)18/h7,9-11,14-15,20H,5-6,8,12-13H2,1-4H3,(H,23,27)/t20-/m1/s1
InChIKeyYTZDYDXBTNNWJW-HXUWFJFHSA-N
XLogP4.07
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR)-7-propan-2-yl-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-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56978856
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-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57308945
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-(2-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 70388289
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,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 42630751
(6aR)-7-cyano-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carbohydrazide
CID 88630902
3-[(6aR)-5-methyl-7-propyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
CID 57019490
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (CID 57116316) is 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is CCN(CC)C(=O)Nn1cc2c3c(cccc31)C1=CCCN(C(C)C)[C@@H]1C2.
What is the InChIKey of 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is YTZDYDXBTNNWJW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N4O/c1-5-24(6-2)22(27)23-26-14-16-13-20-17(10-8-12-25(20)15(3)4)18-9-7-11-19(26)21(16)18/h7,9-11,14-15,20H,5-6,8,12-13H2,1-4H3,(H,23,27)/t20-/m1/s1.
What are the key properties of 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 366.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 57116316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).