(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone

C27H27N5O — CID 166190840

IUPAC(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C)nc(-n2nc(C(=O)N3CCc4ccccc4C3Cc3ccccc3)cc2C)n1
InChIInChI=1S/C27H27N5O/c1-18-15-19(2)29-27(28-18)32-20(3)16-24(30-32)26(33)31-14-13-22-11-7-8-12-23(22)25(31)17-21-9-5-4-6-10-21/h4-12,15-16,25H,13-14,17H2,1-3H3
InChIKeyDKYCRBYRAXQSQN-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.57
Rot. Bonds4

About (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone

(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone (PubChem CID 166190840) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone
PubChem CID166190840
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C)nc(-n2nc(C(=O)N3CCc4ccccc4C3Cc3ccccc3)cc2C)n1
InChIInChI=1S/C27H27N5O/c1-18-15-19(2)29-27(28-18)32-20(3)16-24(30-32)26(33)31-14-13-22-11-7-8-12-23(22)25(31)17-21-9-5-4-6-10-21/h4-12,15-16,25H,13-14,17H2,1-3H3
InChIKeyDKYCRBYRAXQSQN-UHFFFAOYSA-N
XLogP4.57
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
CID 97248519
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
CID 97248620
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
3-benzyl-4-(2,6-dimethylpyrimidine-4-carbonyl)piperazin-2-one
CID 45195008
3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 166256570
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 99822714
8-(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 166190863
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 91649017
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 124621445
(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 75499937
(2,4-dimethyl-1,3-oxazol-5-yl)-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71984216

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone (CID 166190840) is (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone is Cc1cc(C)nc(-n2nc(C(=O)N3CCc4ccccc4C3Cc3ccccc3)cc2C)n1.
What is the InChIKey of (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is DKYCRBYRAXQSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-18-15-19(2)29-27(28-18)32-20(3)16-24(30-32)26(33)31-14-13-22-11-7-8-12-23(22)25(31)17-21-9-5-4-6-10-21/h4-12,15-16,25H,13-14,17H2,1-3H3.
What are the key properties of (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone?
(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 437.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 166190840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).