N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C32H32F3N5O — CID 130364454

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cnc5ccccc5c3)CC4)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H32F3N5O/c1-38-10-12-39(13-11-38)20-22-14-27(32(33,34)35)18-28(15-22)37-31(41)25-7-6-23-8-9-40(21-26(23)16-25)29-17-24-4-2-3-5-30(24)36-19-29/h2-7,14-19H,8-13,20-21H2,1H3,(H,37,41)
InChIKeyOWGUHYJAQKOTEZ-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.82
Rot. Bonds5

About N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364454) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364454
Molecular FormulaC32H32F3N5O
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cnc5ccccc5c3)CC4)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H32F3N5O/c1-38-10-12-39(13-11-38)20-22-14-27(32(33,34)35)18-28(15-22)37-31(41)25-7-6-23-8-9-40(21-26(23)16-25)29-17-24-4-2-3-5-30(24)36-19-29/h2-7,14-19H,8-13,20-21H2,1H3,(H,37,41)
InChIKeyOWGUHYJAQKOTEZ-UHFFFAOYSA-N
XLogP5.82
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364457
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
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
CID 165142612
3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 167436048
N-(1-methyl-2,3-dihydroindol-6-yl)-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 165142702
N-[3-[(4-methyl-3-oxopiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 175812419
1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
CID 170558583
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 120605603
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146556326
1-methyl-N-quinolin-3-yl-2,3-dihydroindole-5-carboxamide
CID 10447706
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 118889428

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364454) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cnc5ccccc5c3)CC4)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is OWGUHYJAQKOTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-38-10-12-39(13-11-38)20-22-14-27(32(33,34)35)18-28(15-22)37-31(41)25-7-6-23-8-9-40(21-26(23)16-25)29-17-24-4-2-3-5-30(24)36-19-29/h2-7,14-19H,8-13,20-21H2,1H3,(H,37,41).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).