3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide

C23H30N4O4 — CID 31574700

IUPAC3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(N3CCCC3)nc2)C(C)C)c1
InChIInChI=1S/C23H30N4O4/c1-15(2)21(26-22(28)16-11-18(30-3)13-19(12-16)31-4)23(29)25-17-7-8-20(24-14-17)27-9-5-6-10-27/h7-8,11-15,21H,5-6,9-10H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyXASVNWKPJDSOMR-NRFANRHFSA-N
MW426.52 g/mol
LogP3.09
Rot. Bonds8

About 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide

3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide (PubChem CID 31574700) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
PubChem CID31574700
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(N3CCCC3)nc2)C(C)C)c1
InChIInChI=1S/C23H30N4O4/c1-15(2)21(26-22(28)16-11-18(30-3)13-19(12-16)31-4)23(29)25-17-7-8-20(24-14-17)27-9-5-6-10-27/h7-8,11-15,21H,5-6,9-10H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyXASVNWKPJDSOMR-NRFANRHFSA-N
XLogP3.09
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(6-amino-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119516055
2-acetamido-3-methyl-N-(6-piperidin-1-yl-3-pyridinyl)butanamide
CID 18143999
2-chloro-N-[3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 46533335
2-methyl-N-[3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 43041619
3,5-dimethoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 17461264
3,5-dimethoxy-N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]benzamide
CID 113015617
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55980810
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
CID 55930261
N-[3-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24610805
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(6-morpholin-4-yl-3-pyridinyl)butanamide
CID 30770667

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide (CID 31574700) is 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(N3CCCC3)nc2)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide?
The InChIKey is XASVNWKPJDSOMR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-15(2)21(26-22(28)16-11-18(30-3)13-19(12-16)31-4)23(29)25-17-7-8-20(24-14-17)27-9-5-6-10-27/h7-8,11-15,21H,5-6,9-10H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1.
What are the key properties of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide?
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 31574700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).