N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide

C30H39N5O3 — CID 156906063

IUPACN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide
SMILESCC1=CC(Cc2ccc(C(=O)NCC(=O)N3[C@H](C4CCCCC4)CC[C@@H]3C(C)(C)C#N)cc2C)C(=O)N=N1
InChIInChI=1S/C30H39N5O3/c1-19-14-23(11-10-22(19)16-24-15-20(2)33-34-29(24)38)28(37)32-17-27(36)35-25(21-8-6-5-7-9-21)12-13-26(35)30(3,4)18-31/h10-11,14-15,21,24-26H,5-9,12-13,16-17H2,1-4H3,(H,32,37)/t24?,25-,26+/m0/s1
InChIKeyLFGJREBKPWTCAS-XBCLTQTASA-N
MW517.67 g/mol
LogP5.27
Rot. Bonds7

About N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide

N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide (PubChem CID 156906063) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide
PubChem CID156906063
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide
SMILESCC1=CC(Cc2ccc(C(=O)NCC(=O)N3[C@H](C4CCCCC4)CC[C@@H]3C(C)(C)C#N)cc2C)C(=O)N=N1
InChIInChI=1S/C30H39N5O3/c1-19-14-23(11-10-22(19)16-24-15-20(2)33-34-29(24)38)28(37)32-17-27(36)35-25(21-8-6-5-7-9-21)12-13-26(35)30(3,4)18-31/h10-11,14-15,21,24-26H,5-9,12-13,16-17H2,1-4H3,(H,32,37)/t24?,25-,26+/m0/s1
InChIKeyLFGJREBKPWTCAS-XBCLTQTASA-N
XLogP5.27
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide (CID 156906063) is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide is CC1=CC(Cc2ccc(C(=O)NCC(=O)N3[C@H](C4CCCCC4)CC[C@@H]3C(C)(C)C#N)cc2C)C(=O)N=N1.
What is the InChIKey of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide?
The InChIKey is LFGJREBKPWTCAS-XBCLTQTASA-N. The full InChI is InChI=1S/C30H39N5O3/c1-19-14-23(11-10-22(19)16-24-15-20(2)33-34-29(24)38)28(37)32-17-27(36)35-25(21-8-6-5-7-9-21)12-13-26(35)30(3,4)18-31/h10-11,14-15,21,24-26H,5-9,12-13,16-17H2,1-4H3,(H,32,37)/t24?,25-,26+/m0/s1.
What are the key properties of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide?
N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide has a molecular weight of 517.67 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxo-4H-pyridazin-4-yl)methyl]benzamide is sourced from PubChem (CID 156906063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).