(3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one

C27H27N3O2 — CID 7332077

IUPAC(3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one
SMILESCOc1ccccc1[C@H](CC(=O)N1CCc2ccccc2C1)c1cnc2cc(C)ccn12
InChIInChI=1S/C27H27N3O2/c1-19-11-14-30-24(17-28-26(30)15-19)23(22-9-5-6-10-25(22)32-2)16-27(31)29-13-12-20-7-3-4-8-21(20)18-29/h3-11,14-15,17,23H,12-13,16,18H2,1-2H3/t23-/m0/s1
InChIKeyUFEGGEOFVXOTBW-QHCPKHFHSA-N
MW425.53 g/mol
LogP4.76
Rot. Bonds5

About (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one

(3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one (PubChem CID 7332077) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one
PubChem CID7332077
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one
SMILESCOc1ccccc1[C@H](CC(=O)N1CCc2ccccc2C1)c1cnc2cc(C)ccn12
InChIInChI=1S/C27H27N3O2/c1-19-11-14-30-24(17-28-26(30)15-19)23(22-9-5-6-10-25(22)32-2)16-27(31)29-13-12-20-7-3-4-8-21(20)18-29/h3-11,14-15,17,23H,12-13,16,18H2,1-2H3/t23-/m0/s1
InChIKeyUFEGGEOFVXOTBW-QHCPKHFHSA-N
XLogP4.76
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 4155057
1-(4-benzylpiperazin-1-yl)-3-(2-fluorophenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one
CID 4575528
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethoxyphenyl)propan-1-one
CID 42784245
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-3-phenylpropan-1-one
CID 42783760
3-(3-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 3311606
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 42783658
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 23646033
3-(2-fluorophenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)-N,N-dipropylpropanamide
CID 42782890
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110371060
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 2898690
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 42802929

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one?
The IUPAC name of (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one (CID 7332077) is (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one.
What is the SMILES notation for (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one?
The canonical SMILES for (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one is COc1ccccc1[C@H](CC(=O)N1CCc2ccccc2C1)c1cnc2cc(C)ccn12.
What is the InChIKey of (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one?
The InChIKey is UFEGGEOFVXOTBW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-19-11-14-30-24(17-28-26(30)15-19)23(22-9-5-6-10-25(22)32-2)16-27(31)29-13-12-20-7-3-4-8-21(20)18-29/h3-11,14-15,17,23H,12-13,16,18H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one?
(3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one has a molecular weight of 425.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one is sourced from PubChem (CID 7332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).