N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide

C37H47ClFN5O2 — CID 10283036

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1
InChIInChI=1S/C37H47ClFN5O2/c1-5-42(6-2)25-34(29-12-8-10-14-31(29)39)43-19-21-44(22-20-43)36(46)33(23-26-15-17-28(38)18-16-26)40-35(45)32-24-27-11-7-9-13-30(27)37(3,4)41-32/h7-18,32-34,41H,5-6,19-25H2,1-4H3,(H,40,45)/t32?,33-,34?/m1/s1
InChIKeyHEILVIDOVAHKRM-QVGGVDQBSA-N
MW648.27 g/mol
LogP5.18
Rot. Bonds11

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 10283036) has the molecular formula C37H47ClFN5O2 and a molecular weight of 648.27 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID10283036
Molecular FormulaC37H47ClFN5O2
Molecular Weight648.27 g/mol
Exact Mass647.34
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1
InChIInChI=1S/C37H47ClFN5O2/c1-5-42(6-2)25-34(29-12-8-10-14-31(29)39)43-19-21-44(22-20-43)36(46)33(23-26-15-17-28(38)18-16-26)40-35(45)32-24-27-11-7-9-13-30(27)37(3,4)41-32/h7-18,32-34,41H,5-6,19-25H2,1-4H3,(H,40,45)/t32?,33-,34?/m1/s1
InChIKeyHEILVIDOVAHKRM-QVGGVDQBSA-N
XLogP5.18
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.27
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

1-[(2R)-2-[[(1R,2R)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 6918849
1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 10304547
(3S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-[(1S)-2-(methylamino)-1-(2-naphthalenylmethyl)-2-oxoethyl]-3-oxo-2-propyl-1-piperazinyl}-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 25129453
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44408154
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-4-((4,4-dimethyl-2-oxooxazolidin-3-yl)methyl)piperidin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44408286
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide
CID 57401142
Ac-Val-Arg-D-Phe(4-Cl)-Tic-NH2
CID 155542040
Ac-Arg-Arg-D-Phe(4-Cl)-Tic-NH2
CID 155549760
Ac-Arg-Arg-D-Phe(4-Cl)-D-Tic-NH2
CID 155563222
Ac-Val-Arg-D-Phe(4-Cl)-D-Tic-NH2
CID 155568641
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 6918857
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(1-methylisoindolin-1-yl)acetamide
CID 10211466

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 10283036) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide is CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is HEILVIDOVAHKRM-QVGGVDQBSA-N. The full InChI is InChI=1S/C37H47ClFN5O2/c1-5-42(6-2)25-34(29-12-8-10-14-31(29)39)43-19-21-44(22-20-43)36(46)33(23-26-15-17-28(38)18-16-26)40-35(45)32-24-27-11-7-9-13-30(27)37(3,4)41-32/h7-18,32-34,41H,5-6,19-25H2,1-4H3,(H,40,45)/t32?,33-,34?/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 648.27 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10283036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).