3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one

C25H33N3O2 — CID 170395380

IUPAC3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one
SMILESCc1ccc2c(c1)CN(C[C@H](O)CN1CCc3ccccc3C1)C(=O)N2CC(C)C
InChIInChI=1S/C25H33N3O2/c1-18(2)13-28-24-9-8-19(3)12-22(24)15-27(25(28)30)17-23(29)16-26-11-10-20-6-4-5-7-21(20)14-26/h4-9,12,18,23,29H,10-11,13-17H2,1-3H3/t23-/m1/s1
InChIKeyAHOWBRCOAGPFET-HSZRJFAPSA-N
MW407.56 g/mol
LogP3.81
Rot. Bonds6

About 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one

3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one (PubChem CID 170395380) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one
PubChem CID170395380
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one
SMILESCc1ccc2c(c1)CN(C[C@H](O)CN1CCc3ccccc3C1)C(=O)N2CC(C)C
InChIInChI=1S/C25H33N3O2/c1-18(2)13-28-24-9-8-19(3)12-22(24)15-27(25(28)30)17-23(29)16-26-11-10-20-6-4-5-7-21(20)14-26/h4-9,12,18,23,29H,10-11,13-17H2,1-3H3/t23-/m1/s1
InChIKeyAHOWBRCOAGPFET-HSZRJFAPSA-N
XLogP3.81
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one with MolForge

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Related Compounds

6-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 145125206
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
tris(1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methylphenyl)piperazin-2-one);1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(4-methylphenyl)piperazin-2-one;1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-quinolin-8-ylpiperazin-2-one
CID 161328542
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-propan-2-yl-2-pyridinyl)methyl]imidazolidin-2-one
CID 139526842
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90241538
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 56802797
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
CID 47556817
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 2381510

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one?
The IUPAC name of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one (CID 170395380) is 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one.
What is the SMILES notation for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one?
The canonical SMILES for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one is Cc1ccc2c(c1)CN(C[C@H](O)CN1CCc3ccccc3C1)C(=O)N2CC(C)C.
What is the InChIKey of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one?
The InChIKey is AHOWBRCOAGPFET-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-18(2)13-28-24-9-8-19(3)12-22(24)15-27(25(28)30)17-23(29)16-26-11-10-20-6-4-5-7-21(20)14-26/h4-9,12,18,23,29H,10-11,13-17H2,1-3H3/t23-/m1/s1.
What are the key properties of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one?
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one has a molecular weight of 407.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methyl-1-(2-methylpropyl)-4H-quinazolin-2-one is sourced from PubChem (CID 170395380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).