5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide

C37H46N4O3 — CID 143628279

IUPAC5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide
SMILESCCC1C=CN(c2cc(C(C)(C)C)cc(C(=O)Nc3cnc(C)c(-c4ccc(C(=O)NCC(C)(C)C)cc4)c3)c2OC)C=C1
InChIInChI=1S/C37H46N4O3/c1-10-25-15-17-41(18-16-25)32-20-28(37(6,7)8)19-31(33(32)44-9)35(43)40-29-21-30(24(2)38-22-29)26-11-13-27(14-12-26)34(42)39-23-36(3,4)5/h11-22,25H,10,23H2,1-9H3,(H,39,42)(H,40,43)
InChIKeyVKAVDVLPBYMHPH-UHFFFAOYSA-N
MW594.80 g/mol
LogP8.26
Rot. Bonds8

About 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide

5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide (PubChem CID 143628279) has the molecular formula C37H46N4O3 and a molecular weight of 594.80 g/mol. Its IUPAC name is 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide
PubChem CID143628279
Molecular FormulaC37H46N4O3
Molecular Weight594.80 g/mol
Exact Mass594.36
IUPAC Name5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide
SMILESCCC1C=CN(c2cc(C(C)(C)C)cc(C(=O)Nc3cnc(C)c(-c4ccc(C(=O)NCC(C)(C)C)cc4)c3)c2OC)C=C1
InChIInChI=1S/C37H46N4O3/c1-10-25-15-17-41(18-16-25)32-20-28(37(6,7)8)19-31(33(32)44-9)35(43)40-29-21-30(24(2)38-22-29)26-11-13-27(14-12-26)34(42)39-23-36(3,4)5/h11-22,25H,10,23H2,1-9H3,(H,39,42)(H,40,43)
InChIKeyVKAVDVLPBYMHPH-UHFFFAOYSA-N
XLogP8.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69164277
5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]benzene-1,3-dicarboxamide
CID 69164404
N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide
CID 24936823
3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane
CID 143628491
tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate
CID 69194990
5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
CID 24937958
3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide
CID 89295070
methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate
CID 143628532
1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide
CID 11540457
N-[5-[6-(ethylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 166656717
3-tert-butyl-5-cyano-N-[6-methyl-5-(6-methyl-3-pyridinyl)-3-pyridinyl]benzamide
CID 24937326
1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide
CID 69188183

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide?
The IUPAC name of 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide (CID 143628279) is 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide.
What is the SMILES notation for 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide?
The canonical SMILES for 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide is CCC1C=CN(c2cc(C(C)(C)C)cc(C(=O)Nc3cnc(C)c(-c4ccc(C(=O)NCC(C)(C)C)cc4)c3)c2OC)C=C1.
What is the InChIKey of 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide?
The InChIKey is VKAVDVLPBYMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O3/c1-10-25-15-17-41(18-16-25)32-20-28(37(6,7)8)19-31(33(32)44-9)35(43)40-29-21-30(24(2)38-22-29)26-11-13-27(14-12-26)34(42)39-23-36(3,4)5/h11-22,25H,10,23H2,1-9H3,(H,39,42)(H,40,43).
What are the key properties of 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide?
5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide has a molecular weight of 594.80 g/mol, XLogP of 8.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide is sourced from PubChem (CID 143628279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).