5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide

C32H37N5O3 — CID 24936565

IUPAC5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NC3CCN(C)CC3)cc2)c1
InChIInChI=1S/C32H37N5O3/c1-20-27(21-7-9-22(10-8-21)30(38)35-25-11-13-37(5)14-12-25)17-26(19-34-20)36-31(39)28-16-24(32(2,3)4)15-23(18-33)29(28)40-6/h7-10,15-17,19,25H,11-14H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyZSIWITQXSADRIP-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.31
Rot. Bonds6

About 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide

5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide (PubChem CID 24936565) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide
PubChem CID24936565
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NC3CCN(C)CC3)cc2)c1
InChIInChI=1S/C32H37N5O3/c1-20-27(21-7-9-22(10-8-21)30(38)35-25-11-13-37(5)14-12-25)17-26(19-34-20)36-31(39)28-16-24(32(2,3)4)15-23(18-33)29(28)40-6/h7-10,15-17,19,25H,11-14H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyZSIWITQXSADRIP-UHFFFAOYSA-N
XLogP5.31
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide?
The IUPAC name of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide (CID 24936565) is 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide?
The canonical SMILES for 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NC3CCN(C)CC3)cc2)c1.
What is the InChIKey of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide?
The InChIKey is ZSIWITQXSADRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-20-27(21-7-9-22(10-8-21)30(38)35-25-11-13-37(5)14-12-25)17-26(19-34-20)36-31(39)28-16-24(32(2,3)4)15-23(18-33)29(28)40-6/h7-10,15-17,19,25H,11-14H2,1-6H3,(H,35,38)(H,36,39).
What are the key properties of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide?
5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide has a molecular weight of 539.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 24936565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).