2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

C30H37N5O — CID 159442213

IUPAC2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
SMILESCCc1cc(CC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)cc(CN2CCN(C)CC2)c1
InChIInChI=1S/C30H37N5O/c1-4-23-11-24(13-25(12-23)19-34-9-7-33(3)8-10-34)14-30(36)26-5-6-29-22(2)18-35(20-27(29)15-26)28-16-31-21-32-17-28/h5-6,11-13,15-17,21-22H,4,7-10,14,18-20H2,1-3H3
InChIKeyLSHUUPXQLXGEDW-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.34
Rot. Bonds7

About 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (PubChem CID 159442213) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
PubChem CID159442213
Molecular FormulaC30H37N5O
Molecular Weight483.66 g/mol
Exact Mass483.30
IUPAC Name2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
SMILESCCc1cc(CC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)cc(CN2CCN(C)CC2)c1
InChIInChI=1S/C30H37N5O/c1-4-23-11-24(13-25(12-23)19-34-9-7-33(3)8-10-34)14-30(36)26-5-6-29-22(2)18-35(20-27(29)15-26)28-16-31-21-32-17-28/h5-6,11-13,15-17,21-22H,4,7-10,14,18-20H2,1-3H3
InChIKeyLSHUUPXQLXGEDW-UHFFFAOYSA-N
XLogP4.34
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 157144355
2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 158224525
3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide
CID 130364455
4-methyl-N-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364487
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 157187178
3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
CID 145068688
4-methyl-N-[3-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 145068677
N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364449
3-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364506
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one
CID 143584979
2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 162434964
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The IUPAC name of 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (CID 159442213) is 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.
What is the SMILES notation for 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The canonical SMILES for 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is CCc1cc(CC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)cc(CN2CCN(C)CC2)c1.
What is the InChIKey of 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The InChIKey is LSHUUPXQLXGEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O/c1-4-23-11-24(13-25(12-23)19-34-9-7-33(3)8-10-34)14-30(36)26-5-6-29-22(2)18-35(20-27(29)15-26)28-16-31-21-32-17-28/h5-6,11-13,15-17,21-22H,4,7-10,14,18-20H2,1-3H3.
What are the key properties of 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone has a molecular weight of 483.66 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is sourced from PubChem (CID 159442213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).