5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide

C31H32N4O3 — CID 24937958

IUPAC5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C31H32N4O3/c1-20-26(22-8-10-23(11-9-22)29(36)34-18-21-7-6-14-32-17-21)16-25(19-33-20)35-30(37)27-15-24(31(2,3)4)12-13-28(27)38-5/h6-17,19H,18H2,1-5H3,(H,34,36)(H,35,37)
InChIKeyFBCMUYSPELIGOR-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.94
Rot. Bonds7

About 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide

5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide (PubChem CID 24937958) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
PubChem CID24937958
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C31H32N4O3/c1-20-26(22-8-10-23(11-9-22)29(36)34-18-21-7-6-14-32-17-21)16-25(19-33-20)35-30(37)27-15-24(31(2,3)4)12-13-28(27)38-5/h6-17,19H,18H2,1-5H3,(H,34,36)(H,35,37)
InChIKeyFBCMUYSPELIGOR-UHFFFAOYSA-N
XLogP5.94
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-tert-butylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047675
methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate
CID 143628532
N-[[3-[5-[(5-tert-butyl-2-methoxybenzoyl)amino]-2-methylphenyl]-1,2-oxazol-5-yl]methyl]pyridine-3-carboxamide
CID 24880973
3-fluoro-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide
CID 24937575
4-N-(3-methoxyphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047690
2-methoxy-5-(pyridin-3-ylmethylcarbamoyl)benzoyl chloride
CID 71429785
5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 3450416
4-tert-butyl-N-[2-[4-methoxy-3-(pyridin-3-ylmethoxy)anilino]-2-oxoethyl]benzamide
CID 55645199
N-[(3,4-dimethoxyphenyl)methyl]-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157851
2-N-(4-tert-butylphenyl)-4-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087356
2-N-(3,4-dimethoxyphenyl)-4-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087380
3-methoxy-4-prop-2-enoxy-N-(pyridin-3-ylmethyl)benzamide
CID 24538483

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The IUPAC name of 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide (CID 24937958) is 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The canonical SMILES for 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide is COc1ccc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The InChIKey is FBCMUYSPELIGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-20-26(22-8-10-23(11-9-22)29(36)34-18-21-7-6-14-32-17-21)16-25(19-33-20)35-30(37)27-15-24(31(2,3)4)12-13-28(27)38-5/h6-17,19H,18H2,1-5H3,(H,34,36)(H,35,37).
What are the key properties of 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide has a molecular weight of 508.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 24937958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).