(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one

C22H30N4O — CID 125176819

IUPAC(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1[C@H](C)CC(=O)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H30N4O/c1-17(26-14-10-23-18(26)2)15-22(27)24-12-8-21(9-13-24)25-11-7-19-5-3-4-6-20(19)16-25/h3-6,10,14,17,21H,7-9,11-13,15-16H2,1-2H3/t17-/m1/s1
InChIKeyQUMWDCNJKWODGJ-QGZVFWFLSA-N
MW366.51 g/mol
LogP3.19
Rot. Bonds4

About (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one

(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 125176819) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
PubChem CID125176819
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1[C@H](C)CC(=O)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H30N4O/c1-17(26-14-10-23-18(26)2)15-22(27)24-12-8-21(9-13-24)25-11-7-19-5-3-4-6-20(19)16-25/h3-6,10,14,17,21H,7-9,11-13,15-16H2,1-2H3/t17-/m1/s1
InChIKeyQUMWDCNJKWODGJ-QGZVFWFLSA-N
XLogP3.19
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449
3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 82510754
3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 110244178
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 95851745
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 56889883
(3S)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158470
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158473
(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 97189671
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95136861
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
CID 56883021

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one (CID 125176819) is (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one is Cc1nccn1[C@H](C)CC(=O)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is QUMWDCNJKWODGJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N4O/c1-17(26-14-10-23-18(26)2)15-22(27)24-12-8-21(9-13-24)25-11-7-19-5-3-4-6-20(19)16-25/h3-6,10,14,17,21H,7-9,11-13,15-16H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 366.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 125176819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).