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

C33H39N5O3 — CID 24936564

IUPAC5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCC3CCN(C)CC3)cc2)c1
InChIInChI=1S/C33H39N5O3/c1-21-28(23-7-9-24(10-8-23)31(39)36-19-22-11-13-38(5)14-12-22)17-27(20-35-21)37-32(40)29-16-26(33(2,3)4)15-25(18-34)30(29)41-6/h7-10,15-17,20,22H,11-14,19H2,1-6H3,(H,36,39)(H,37,40)
InChIKeyIHADJSGJMGOWTM-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.56
Rot. Bonds7

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

5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide (PubChem CID 24936564) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide
PubChem CID24936564
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCC3CCN(C)CC3)cc2)c1
InChIInChI=1S/C33H39N5O3/c1-21-28(23-7-9-24(10-8-23)31(39)36-19-22-11-13-38(5)14-12-22)17-27(20-35-21)37-32(40)29-16-26(33(2,3)4)15-25(18-34)30(29)41-6/h7-10,15-17,20,22H,11-14,19H2,1-6H3,(H,36,39)(H,37,40)
InChIKeyIHADJSGJMGOWTM-UHFFFAOYSA-N
XLogP5.56
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.56
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)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide?
The IUPAC name of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide (CID 24936564) is 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]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)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide?
The canonical SMILES for 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCC3CCN(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)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide?
The InChIKey is IHADJSGJMGOWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-21-28(23-7-9-24(10-8-23)31(39)36-19-22-11-13-38(5)14-12-22)17-27(20-35-21)37-32(40)29-16-26(33(2,3)4)15-25(18-34)30(29)41-6/h7-10,15-17,20,22H,11-14,19H2,1-6H3,(H,36,39)(H,37,40).
What are the key properties of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide?
5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide has a molecular weight of 553.71 g/mol, XLogP of 5.56, 7 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)methylcarbamoyl]phenyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 24936564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).