1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea

C24H31N3O2 — CID 135213804

IUPAC1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
SMILESC[C@H](CC1Cc2ccccc2C1)NC(=O)NC[C@@H]1Cc2ccc(O)cc2CN1C
InChIInChI=1S/C24H31N3O2/c1-16(9-17-10-18-5-3-4-6-19(18)11-17)26-24(29)25-14-22-12-20-7-8-23(28)13-21(20)15-27(22)2/h3-8,13,16-17,22,28H,9-12,14-15H2,1-2H3,(H2,25,26,29)/t16-,22+/m1/s1
InChIKeyDBFNOHXYJVJDTP-ZHRRBRCNSA-N
MW393.53 g/mol
LogP3.24
Rot. Bonds5

About 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea

1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea (PubChem CID 135213804) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
PubChem CID135213804
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
SMILESC[C@H](CC1Cc2ccccc2C1)NC(=O)NC[C@@H]1Cc2ccc(O)cc2CN1C
InChIInChI=1S/C24H31N3O2/c1-16(9-17-10-18-5-3-4-6-19(18)11-17)26-24(29)25-14-22-12-20-7-8-23(28)13-21(20)15-27(22)2/h3-8,13,16-17,22,28H,9-12,14-15H2,1-2H3,(H2,25,26,29)/t16-,22+/m1/s1
InChIKeyDBFNOHXYJVJDTP-ZHRRBRCNSA-N
XLogP3.24
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
CID 135214303
1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 146512992
1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-[1-(6-methylnaphthalen-2-yl)ethyl]urea
CID 135214297
1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
CID 135214409
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea
CID 135214421
5-fluoro-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]pyridine-3-carboxamide
CID 124756454
(3R)-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 140914018
ethane;1-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea;N-methylmethanamine
CID 142533227
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide
CID 125172240
1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-naphthalen-2-ylpropan-2-yl)urea
CID 158287714
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 70787493
N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99929903

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?
The IUPAC name of 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea (CID 135213804) is 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?
The canonical SMILES for 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea is C[C@H](CC1Cc2ccccc2C1)NC(=O)NC[C@@H]1Cc2ccc(O)cc2CN1C.
What is the InChIKey of 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?
The InChIKey is DBFNOHXYJVJDTP-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-16(9-17-10-18-5-3-4-6-19(18)11-17)26-24(29)25-14-22-12-20-7-8-23(28)13-21(20)15-27(22)2/h3-8,13,16-17,22,28H,9-12,14-15H2,1-2H3,(H2,25,26,29)/t16-,22+/m1/s1.
What are the key properties of 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?
1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea has a molecular weight of 393.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-[[(3S)-7-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea is sourced from PubChem (CID 135213804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).