3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one

C35H45N3O3 — CID 146899859

About 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one

3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one (PubChem CID 146899859) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one
• PubChem CID: 146899859
• Molecular Formula: C35H45N3O3
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.35
• IUPAC Name: 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one
• SMILES: CC1=CC(=O)C(CCC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCNCC3)c2C)C(C)=C1
• InChI: InChI=1S/C35H45N3O3/c1-24-19-25(2)31(35(40)20-24)9-10-34(39)32-21-29(22-33(26(32)3)37(4)30-11-13-36-14-12-30)28-7-5-27(6-8-28)23-38-15-17-41-18-16-38/h5-8,19-22,30-31,36H,9-18,23H2,1-4H3
• InChIKey: KHVWFMDEWFPOKW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one?

The IUPAC name of 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one (CID 146899859) is 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one.

What is the SMILES notation for 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one?

The canonical SMILES for 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one is CC1=CC(=O)C(CCC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCNCC3)c2C)C(C)=C1.

What is the InChIKey of 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one?

The InChIKey is KHVWFMDEWFPOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-24-19-25(2)31(35(40)20-24)9-10-34(39)32-21-29(22-33(26(32)3)37(4)30-11-13-36-14-12-30)28-7-5-27(6-8-28)23-38-15-17-41-18-16-38/h5-8,19-22,30-31,36H,9-18,23H2,1-4H3.

What are the key properties of 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one?

3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one has a molecular weight of 555.76 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 146899859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).