3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

C28H36N4O — CID 56979836

IUPAC3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1c(CCc2ccccc2)c2c3c(cccc31)[C@H]1CCCN(C)[C@@H]1C2
InChIInChI=1S/C28H36N4O/c1-4-31(5-2)28(33)29-32-24(17-16-20-11-7-6-8-12-20)23-19-26-21(14-10-18-30(26)3)22-13-9-15-25(32)27(22)23/h6-9,11-13,15,21,26H,4-5,10,14,16-19H2,1-3H3,(H,29,33)/t21-,26-/m1/s1
InChIKeyBDMUNZDXRXGTKQ-QFQXNSOFSA-N
MW444.62 g/mol
LogP5.17
Rot. Bonds6

About 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 56979836) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID56979836
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1c(CCc2ccccc2)c2c3c(cccc31)[C@H]1CCCN(C)[C@@H]1C2
InChIInChI=1S/C28H36N4O/c1-4-31(5-2)28(33)29-32-24(17-16-20-11-7-6-8-12-20)23-19-26-21(14-10-18-30(26)3)22-13-9-15-25(32)27(22)23/h6-9,11-13,15,21,26H,4-5,10,14,16-19H2,1-3H3,(H,29,33)/t21-,26-/m1/s1
InChIKeyBDMUNZDXRXGTKQ-QFQXNSOFSA-N
XLogP5.17
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-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)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435
3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57115434
3-[(6aR,10aR)-7-(cyclopropylmethyl)-5-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57145364
3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57186554
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,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57284103
3-[(6aR,10aR)-5-(2-hydroxypropan-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57147787
3-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-dimethylurea
CID 57147810
N-[(6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-methylpropanamide
CID 57257675
3-[(6aR,9S,10aR)-5-ethyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 139640545
3-[(6aR,10aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;2,3-dihydroxybutanedioic acid
CID 70409618
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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The IUPAC name of 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) is 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-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)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is CCN(CC)C(=O)Nn1c(CCc2ccccc2)c2c3c(cccc31)[C@H]1CCCN(C)[C@@H]1C2.
What is the InChIKey of 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is BDMUNZDXRXGTKQ-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H36N4O/c1-4-31(5-2)28(33)29-32-24(17-16-20-11-7-6-8-12-20)23-19-26-21(14-10-18-30(26)3)22-13-9-15-25(32)27(22)23/h6-9,11-13,15,21,26H,4-5,10,14,16-19H2,1-3H3,(H,29,33)/t21-,26-/m1/s1.
What are the key properties of 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 444.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 56979836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).