N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide

C39H50N6O4 — CID 159115059

IUPACN-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CCC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C39H50N6O4/c1-3-36(47)41-32(39(49)45-24-23-44-22-20-29-9-7-8-12-31(29)34(44)26-45)25-28-15-13-27(14-16-28)17-18-35(46)37(30-10-5-4-6-11-30)42-38(48)33-19-21-40-43(33)2/h7-9,12-16,19,21,30,32,34,37H,3-6,10-11,17-18,20,22-26H2,1-2H3,(H,41,47)(H,42,48)/t32-,34?,37+/m1/s1
InChIKeyKEZAUWSUZKDACR-LVUFJOMYSA-N
MW666.87 g/mol
LogP4.18
Rot. Bonds12

About N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide (PubChem CID 159115059) has the molecular formula C39H50N6O4 and a molecular weight of 666.87 g/mol. Its IUPAC name is N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide
PubChem CID159115059
Molecular FormulaC39H50N6O4
Molecular Weight666.87 g/mol
Exact Mass666.39
IUPAC NameN-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CCC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C39H50N6O4/c1-3-36(47)41-32(39(49)45-24-23-44-22-20-29-9-7-8-12-31(29)34(44)26-45)25-28-15-13-27(14-16-28)17-18-35(46)37(30-10-5-4-6-11-30)42-38(48)33-19-21-40-43(33)2/h7-9,12-16,19,21,30,32,34,37H,3-6,10-11,17-18,20,22-26H2,1-2H3,(H,41,47)(H,42,48)/t32-,34?,37+/m1/s1
InChIKeyKEZAUWSUZKDACR-LVUFJOMYSA-N
XLogP4.18
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.87
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide (CID 159115059) is N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(CCC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN2CCc3ccccc3C2C1.
What is the InChIKey of N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is KEZAUWSUZKDACR-LVUFJOMYSA-N. The full InChI is InChI=1S/C39H50N6O4/c1-3-36(47)41-32(39(49)45-24-23-44-22-20-29-9-7-8-12-31(29)34(44)26-45)25-28-15-13-27(14-16-28)17-18-35(46)37(30-10-5-4-6-11-30)42-38(48)33-19-21-40-43(33)2/h7-9,12-16,19,21,30,32,34,37H,3-6,10-11,17-18,20,22-26H2,1-2H3,(H,41,47)(H,42,48)/t32-,34?,37+/m1/s1.
What are the key properties of N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 666.87 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[4-[(2R)-3-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-cyclohexyl-2-oxobutyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159115059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).