4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide

C34H37N5O4 — CID 46894109

IUPAC4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c(=O)n(C)c1
InChIInChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyWHRCWROQSJHEBV-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.52
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 46894109) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
PubChem CID46894109
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Name4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c(=O)n(C)c1
InChIInChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyWHRCWROQSJHEBV-UHFFFAOYSA-N
XLogP5.52
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 46894109) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c(=O)n(C)c1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The InChIKey is WHRCWROQSJHEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 579.70 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 46894109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).