6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one

C35H35N5O5 — CID 91139071

About 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one

6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 91139071) has the molecular formula C35H35N5O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one
• PubChem CID: 91139071
• Molecular Formula: C35H35N5O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.26
• IUPAC Name: 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one
• SMILES: Cn1c(-c2cccc(-n3c(CO)cc4cc(C5CC5)ccc4c3=O)c2CO)ccc(Nc2ccc(N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C35H35N5O5/c1-38-31(11-10-30(35(38)44)37-33-12-8-25(19-36-33)39-13-15-45-16-14-39)28-3-2-4-32(29(28)21-42)40-26(20-41)18-24-17-23(22-5-6-22)7-9-27(24)34(40)43/h2-4,7-12,17-19,22,41-42H,5-6,13-16,20-21H2,1H3,(H,36,37)
• InChIKey: VZFLCNIFAPQQEX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 121.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one?

The IUPAC name of 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one (CID 91139071) is 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one.

What is the SMILES notation for 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one?

The canonical SMILES for 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one is Cn1c(-c2cccc(-n3c(CO)cc4cc(C5CC5)ccc4c3=O)c2CO)ccc(Nc2ccc(N3CCOCC3)cn2)c1=O.

What is the InChIKey of 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one?

The InChIKey is VZFLCNIFAPQQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O5/c1-38-31(11-10-30(35(38)44)37-33-12-8-25(19-36-33)39-13-15-45-16-14-39)28-3-2-4-32(29(28)21-42)40-26(20-41)18-24-17-23(22-5-6-22)7-9-27(24)34(40)43/h2-4,7-12,17-19,22,41-42H,5-6,13-16,20-21H2,1H3,(H,36,37).

What are the key properties of 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one?

6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 605.70 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-3-(hydroxymethyl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-2-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 91139071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).