1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one

C35H42N6O2 — CID 155388516

About 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one

1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one (PubChem CID 155388516) has the molecular formula C35H42N6O2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one
• PubChem CID: 155388516
• Molecular Formula: C35H42N6O2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.34
• IUPAC Name: 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one
• SMILES: Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(C5COCCN5)ccc4c3=O)C2)cn1
• InChI: InChI=1S/C35H42N6O2/c1-24-5-7-30(18-38-24)39-14-3-4-31(22-39)40(19-26-11-12-36-25(2)16-26)20-28-21-41(29-8-9-29)34-17-27(6-10-32(34)35(28)42)33-23-43-15-13-37-33/h5-7,10-12,16-18,21,29,31,33,37H,3-4,8-9,13-15,19-20,22-23H2,1-2H3/t31-,33?/m0/s1
• InChIKey: OZWSVQQUMDBSTM-MOJIJOCKSA-N
• XLogP: 5.08
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one?

The IUPAC name of 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one (CID 155388516) is 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one.

What is the SMILES notation for 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one?

The canonical SMILES for 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(C5COCCN5)ccc4c3=O)C2)cn1.

What is the InChIKey of 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one?

The InChIKey is OZWSVQQUMDBSTM-MOJIJOCKSA-N. The full InChI is InChI=1S/C35H42N6O2/c1-24-5-7-30(18-38-24)39-14-3-4-31(22-39)40(19-26-11-12-36-25(2)16-26)20-28-21-41(29-8-9-29)34-17-27(6-10-32(34)35(28)42)33-23-43-15-13-37-33/h5-7,10-12,16-18,21,29,31,33,37H,3-4,8-9,13-15,19-20,22-23H2,1-2H3/t31-,33?/m0/s1.

What are the key properties of 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one?

1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one has a molecular weight of 578.76 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one is sourced from PubChem (CID 155388516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).