1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea

C24H39N3O4 — CID 125430373

IUPAC1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H39N3O4/c1-29-16-15-27(18-20-7-6-14-26-13-5-4-8-21(20)26)24(28)25-12-11-19-9-10-22(30-2)23(17-19)31-3/h9-10,17,20-21H,4-8,11-16,18H2,1-3H3,(H,25,28)/t20-,21+/m0/s1
InChIKeyJVQROFJDSFUUGN-LEWJYISDSA-N
MW433.59 g/mol
LogP3.17
Rot. Bonds10

About 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea

1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea (PubChem CID 125430373) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea
PubChem CID125430373
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H39N3O4/c1-29-16-15-27(18-20-7-6-14-26-13-5-4-8-21(20)26)24(28)25-12-11-19-9-10-22(30-2)23(17-19)31-3/h9-10,17,20-21H,4-8,11-16,18H2,1-3H3,(H,25,28)/t20-,21+/m0/s1
InChIKeyJVQROFJDSFUUGN-LEWJYISDSA-N
XLogP3.17
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea with MolForge

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Related Compounds

(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 125122854
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 129490702
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-1-propan-2-ylpyrazole-4-carboxamide
CID 125428031
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 125462640
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 126417555
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-methyl-2-pyrrol-1-ylbutanamide
CID 163091672
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea (CID 125430373) is 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea is COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea?
The InChIKey is JVQROFJDSFUUGN-LEWJYISDSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-29-16-15-27(18-20-7-6-14-26-13-5-4-8-21(20)26)24(28)25-12-11-19-9-10-22(30-2)23(17-19)31-3/h9-10,17,20-21H,4-8,11-16,18H2,1-3H3,(H,25,28)/t20-,21+/m0/s1.
What are the key properties of 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea?
1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea has a molecular weight of 433.59 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 125430373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).