7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one

C35H35N5O4 — CID 44548806

About 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one

7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one (PubChem CID 44548806) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one
• PubChem CID: 44548806
• Molecular Formula: C35H35N5O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.27
• IUPAC Name: 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one
• SMILES: Cc1[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cn2)cc1-c1cccc(-c2c[nH]c3cc(C(C)(C)C)ccc3c2=O)c1
• InChI: InChI=1S/C35H35N5O4/c1-21-27(18-30(33(42)38-21)39-31-11-8-24(19-37-31)34(43)40-12-14-44-15-13-40)22-6-5-7-23(16-22)28-20-36-29-17-25(35(2,3)4)9-10-26(29)32(28)41/h5-11,16-20H,12-15H2,1-4H3,(H,36,41)(H,37,39)(H,38,42)
• InChIKey: OUWPDZPZVIEOLK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 120.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one?

The IUPAC name of 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one (CID 44548806) is 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one.

What is the SMILES notation for 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one?

The canonical SMILES for 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one is Cc1[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cn2)cc1-c1cccc(-c2c[nH]c3cc(C(C)(C)C)ccc3c2=O)c1.

What is the InChIKey of 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one?

The InChIKey is OUWPDZPZVIEOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-21-27(18-30(33(42)38-21)39-31-11-8-24(19-37-31)34(43)40-12-14-44-15-13-40)22-6-5-7-23(16-22)28-20-36-29-17-25(35(2,3)4)9-10-26(29)32(28)41/h5-11,16-20H,12-15H2,1-4H3,(H,36,41)(H,37,39)(H,38,42).

What are the key properties of 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one?

7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one has a molecular weight of 589.70 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-3-[3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 44548806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).