4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C31H38N6O4 — CID 174331136

About 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 174331136) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 174331136
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cn1cc(-c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOCC4C4CCCCC4)c3c2)c2cc[nH]c2c1=O
• InChI: InChI=1S/C31H38N6O4/c1-35-17-25(23-9-10-32-28(23)30(35)39)21-7-8-26-24(15-21)29(34-31(33-26)36-11-14-41-22(16-36)18-38)37-12-13-40-19-27(37)20-5-3-2-4-6-20/h7-10,15,17,20,22,27,32,38H,2-6,11-14,16,18-19H2,1H3/t22-,27?/m0/s1
• InChIKey: OVROXXMNPRRNJL-YMQLSTQVSA-N
• XLogP: 3.46
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 174331136) is 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOCC4C4CCCCC4)c3c2)c2cc[nH]c2c1=O.

What is the InChIKey of 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is OVROXXMNPRRNJL-YMQLSTQVSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-35-17-25(23-9-10-32-28(23)30(35)39)21-7-8-26-24(15-21)29(34-31(33-26)36-11-14-41-22(16-36)18-38)37-12-13-40-19-27(37)20-5-3-2-4-6-20/h7-10,15,17,20,22,27,32,38H,2-6,11-14,16,18-19H2,1H3/t22-,27?/m0/s1.

What are the key properties of 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 558.68 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-cyclohexylmorpholin-4-yl)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 174331136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).