5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one

C31H37N5O3S — CID 68776456

About 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one

5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one (PubChem CID 68776456) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one
• PubChem CID: 68776456
• Molecular Formula: C31H37N5O3S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one
• SMILES: CNC1CCN(C(=O)c2cccc(-c3cc(-c4c(N5CCOCC5)sc5c4CC(C)(C)NC5=O)ccn3)c2)CC1
• InChI: InChI=1S/C31H37N5O3S/c1-31(2)19-24-26(30(36-13-15-39-16-14-36)40-27(24)28(37)34-31)21-7-10-33-25(18-21)20-5-4-6-22(17-20)29(38)35-11-8-23(32-3)9-12-35/h4-7,10,17-18,23,32H,8-9,11-16,19H2,1-3H3,(H,34,37)
• InChIKey: KZKFROZCBIPHIC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one?

The IUPAC name of 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one (CID 68776456) is 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one.

What is the SMILES notation for 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one?

The canonical SMILES for 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one is CNC1CCN(C(=O)c2cccc(-c3cc(-c4c(N5CCOCC5)sc5c4CC(C)(C)NC5=O)ccn3)c2)CC1.

What is the InChIKey of 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one?

The InChIKey is KZKFROZCBIPHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-31(2)19-24-26(30(36-13-15-39-16-14-36)40-27(24)28(37)34-31)21-7-10-33-25(18-21)20-5-4-6-22(17-20)29(38)35-11-8-23(32-3)9-12-35/h4-7,10,17-18,23,32H,8-9,11-16,19H2,1-3H3,(H,34,37).

What are the key properties of 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one?

5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one has a molecular weight of 559.74 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-[2-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 68776456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).