3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

C20H29N5O — CID 57115425

IUPAC3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1cc2c3c(cc(N)cc31)[C@H]1CCCN(C)[C@@H]1C2
InChIInChI=1S/C20H29N5O/c1-4-24(5-2)20(26)22-25-12-13-9-17-15(7-6-8-23(17)3)16-10-14(21)11-18(25)19(13)16/h10-12,15,17H,4-9,21H2,1-3H3,(H,22,26)/t15-,17-/m1/s1
InChIKeyQUNPYTHMNOOUDK-NVXWUHKLSA-N
MW355.49 g/mol
LogP2.96
Rot. Bonds3

About 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 57115425) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID57115425
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1cc2c3c(cc(N)cc31)[C@H]1CCCN(C)[C@@H]1C2
InChIInChI=1S/C20H29N5O/c1-4-24(5-2)20(26)22-25-12-13-9-17-15(7-6-8-23(17)3)16-10-14(21)11-18(25)19(13)16/h10-12,15,17H,4-9,21H2,1-3H3,(H,22,26)/t15-,17-/m1/s1
InChIKeyQUNPYTHMNOOUDK-NVXWUHKLSA-N
XLogP2.96
TPSA66.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea with MolForge

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Related Compounds

3-[(6aR,10aR)-2-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57091130
3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57301173
3-[(6aR,10aR)-2-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56985127
3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56979836
3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70409614
(6aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
CID 67108392
3-[(6aR,10aR)-5-bromo-2-chloro-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57211237
3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
CID 57088044
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,10aR)-5,7-dipropyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57201760
2-[[(6aS,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]methylsulfanyl]ethanol
CID 174883345
3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56978856

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (CID 57115425) is 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is CCN(CC)C(=O)Nn1cc2c3c(cc(N)cc31)[C@H]1CCCN(C)[C@@H]1C2.
What is the InChIKey of 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is QUNPYTHMNOOUDK-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H29N5O/c1-4-24(5-2)20(26)22-25-12-13-9-17-15(7-6-8-23(17)3)16-10-14(21)11-18(25)19(13)16/h10-12,15,17H,4-9,21H2,1-3H3,(H,22,26)/t15-,17-/m1/s1.
What are the key properties of 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 355.49 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10aR)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 57115425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).