3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide

C37H49N5O3 — CID 170243698

IUPAC3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide
SMILESC=C1NC(C)=CC(C)=C1CNC(=O)c1cc(-c2ccc(CN3CCNC[C@H]3CO)cc2)cc(N(CC)C(=O)C2CCCC2)c1C
InChIInChI=1S/C37H49N5O3/c1-6-42(37(45)30-9-7-8-10-30)35-19-31(29-13-11-28(12-14-29)22-41-16-15-38-20-32(41)23-43)18-33(26(35)4)36(44)39-21-34-24(2)17-25(3)40-27(34)5/h11-14,17-19,30,32,38,40,43H,5-10,15-16,20-23H2,1-4H3,(H,39,44)/t32-/m0/s1
InChIKeyWYGZWQWZIYLOMY-YTTGMZPUSA-N
MW611.83 g/mol
LogP5.04
Rot. Bonds10

About 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide

3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide (PubChem CID 170243698) has the molecular formula C37H49N5O3 and a molecular weight of 611.83 g/mol. Its IUPAC name is 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide
PubChem CID170243698
Molecular FormulaC37H49N5O3
Molecular Weight611.83 g/mol
Exact Mass611.38
IUPAC Name3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide
SMILESC=C1NC(C)=CC(C)=C1CNC(=O)c1cc(-c2ccc(CN3CCNC[C@H]3CO)cc2)cc(N(CC)C(=O)C2CCCC2)c1C
InChIInChI=1S/C37H49N5O3/c1-6-42(37(45)30-9-7-8-10-30)35-19-31(29-13-11-28(12-14-29)22-41-16-15-38-20-32(41)23-43)18-33(26(35)4)36(44)39-21-34-24(2)17-25(3)40-27(34)5/h11-14,17-19,30,32,38,40,43H,5-10,15-16,20-23H2,1-4H3,(H,39,44)/t32-/m0/s1
InChIKeyWYGZWQWZIYLOMY-YTTGMZPUSA-N
XLogP5.04
TPSA96.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide?
The IUPAC name of 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide (CID 170243698) is 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide?
The canonical SMILES for 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide is C=C1NC(C)=CC(C)=C1CNC(=O)c1cc(-c2ccc(CN3CCNC[C@H]3CO)cc2)cc(N(CC)C(=O)C2CCCC2)c1C.
What is the InChIKey of 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide?
The InChIKey is WYGZWQWZIYLOMY-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H49N5O3/c1-6-42(37(45)30-9-7-8-10-30)35-19-31(29-13-11-28(12-14-29)22-41-16-15-38-20-32(41)23-43)18-33(26(35)4)36(44)39-21-34-24(2)17-25(3)40-27(34)5/h11-14,17-19,30,32,38,40,43H,5-10,15-16,20-23H2,1-4H3,(H,39,44)/t32-/m0/s1.
What are the key properties of 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide?
3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide has a molecular weight of 611.83 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-5-[4-[[(2S)-2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 170243698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).