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

C23H35N5O — CID 57301173

IUPAC3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1cc2c3c(cc(CN(C)C)cc31)[C@H]1CCCN(C)[C@@H]1C2
InChIInChI=1S/C23H35N5O/c1-6-27(7-2)23(29)24-28-15-17-13-20-18(9-8-10-26(20)5)19-11-16(14-25(3)4)12-21(28)22(17)19/h11-12,15,18,20H,6-10,13-14H2,1-5H3,(H,24,29)/t18-,20-/m1/s1
InChIKeyDZFRDEQDXHLBOI-UYAOXDASSA-N
MW397.57 g/mol
LogP3.44
Rot. Bonds5

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

3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 57301173) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 3-[(6aR,10aR)-2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID57301173
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1cc2c3c(cc(CN(C)C)cc31)[C@H]1CCCN(C)[C@@H]1C2
InChIInChI=1S/C23H35N5O/c1-6-27(7-2)23(29)24-28-15-17-13-20-18(9-8-10-26(20)5)19-11-16(14-25(3)4)12-21(28)22(17)19/h11-12,15,18,20H,6-10,13-14H2,1-5H3,(H,24,29)/t18-,20-/m1/s1
InChIKeyDZFRDEQDXHLBOI-UYAOXDASSA-N
XLogP3.44
TPSA43.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6aR,10aR)-2-[(dimethylamino)methyl]-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-amino-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57115425
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-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
(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)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435
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
3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56978856
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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (CID 57301173) is 3-[(6aR,10aR)-2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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(CN(C)C)cc31)[C@H]1CCCN(C)[C@@H]1C2.
What is the InChIKey of 3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is DZFRDEQDXHLBOI-UYAOXDASSA-N. The full InChI is InChI=1S/C23H35N5O/c1-6-27(7-2)23(29)24-28-15-17-13-20-18(9-8-10-26(20)5)19-11-16(14-25(3)4)12-21(28)22(17)19/h11-12,15,18,20H,6-10,13-14H2,1-5H3,(H,24,29)/t18-,20-/m1/s1.
What are the key properties of 3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 397.57 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10aR)-2-[(dimethylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 57301173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).