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

C31H37N3O4 — CID 24937956

IUPAC5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCC3CCOCC3)cc2)c1
InChIInChI=1S/C31H37N3O4/c1-20-26(22-6-8-23(9-7-22)29(35)33-18-21-12-14-38-15-13-21)17-25(19-32-20)34-30(36)27-16-24(31(2,3)4)10-11-28(27)37-5/h6-11,16-17,19,21H,12-15,18H2,1-5H3,(H,33,35)(H,34,36)
InChIKeyQXYXWWSKKDTCQD-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.77
Rot. Bonds7

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

5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide (PubChem CID 24937956) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
PubChem CID24937956
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCC3CCOCC3)cc2)c1
InChIInChI=1S/C31H37N3O4/c1-20-26(22-6-8-23(9-7-22)29(35)33-18-21-12-14-38-15-13-21)17-25(19-32-20)34-30(36)27-16-24(31(2,3)4)10-11-28(27)37-5/h6-11,16-17,19,21H,12-15,18H2,1-5H3,(H,33,35)(H,34,36)
InChIKeyQXYXWWSKKDTCQD-UHFFFAOYSA-N
XLogP5.77
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The IUPAC name of 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide (CID 24937956) is 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The canonical SMILES for 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide is COc1ccc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCC3CCOCC3)cc2)c1.
What is the InChIKey of 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The InChIKey is QXYXWWSKKDTCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-20-26(22-6-8-23(9-7-22)29(35)33-18-21-12-14-38-15-13-21)17-25(19-32-20)34-30(36)27-16-24(31(2,3)4)10-11-28(27)37-5/h6-11,16-17,19,21H,12-15,18H2,1-5H3,(H,33,35)(H,34,36).
What are the key properties of 5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide has a molecular weight of 515.65 g/mol, XLogP of 5.77, 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-(oxan-4-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 24937956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).