3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea

C23H29N3O2 — CID 135214208

IUPAC3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea
SMILESCN(C[C@@H]1Cc2ccc(O)cc2CN1)C(=O)NCCC1Cc2ccccc2C1
InChIInChI=1S/C23H29N3O2/c1-26(15-21-12-19-6-7-22(27)13-20(19)14-25-21)23(28)24-9-8-16-10-17-4-2-3-5-18(17)11-16/h2-7,13,16,21,25,27H,8-12,14-15H2,1H3,(H,24,28)/t21-/m0/s1
InChIKeyALTLMOHQSCXRHK-NRFANRHFSA-N
MW379.50 g/mol
LogP2.85
Rot. Bonds5

About 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea

3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea (PubChem CID 135214208) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea
PubChem CID135214208
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea
SMILESCN(C[C@@H]1Cc2ccc(O)cc2CN1)C(=O)NCCC1Cc2ccccc2C1
InChIInChI=1S/C23H29N3O2/c1-26(15-21-12-19-6-7-22(27)13-20(19)14-25-21)23(28)24-9-8-16-10-17-4-2-3-5-18(17)11-16/h2-7,13,16,21,25,27H,8-12,14-15H2,1H3,(H,24,28)/t21-/m0/s1
InChIKeyALTLMOHQSCXRHK-NRFANRHFSA-N
XLogP2.85
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea with MolForge

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Related Compounds

1-methyl-3-(2-phenylethyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 135213978
1-methyl-1-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)-3-(2-thiophen-3-ylethyl)urea
CID 135213976
3-(methylaminomethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 105446246
1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea
CID 135214142
1-methyl-1-(2-phenylethyl)-3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]urea
CID 135214209
1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2-ethylphenyl)methyl]urea
CID 166381064
N-methyl-2-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)ethanamine
CID 112660760
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
CID 90635908
1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
CID 135213824
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
N-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)ethanamine
CID 10822718

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea?
The IUPAC name of 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea (CID 135214208) is 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea?
The canonical SMILES for 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea is CN(C[C@@H]1Cc2ccc(O)cc2CN1)C(=O)NCCC1Cc2ccccc2C1.
What is the InChIKey of 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea?
The InChIKey is ALTLMOHQSCXRHK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-26(15-21-12-19-6-7-22(27)13-20(19)14-25-21)23(28)24-9-8-16-10-17-4-2-3-5-18(17)11-16/h2-7,13,16,21,25,27H,8-12,14-15H2,1H3,(H,24,28)/t21-/m0/s1.
What are the key properties of 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea?
3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea has a molecular weight of 379.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 135214208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).