2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C32H42N4O3 — CID 110062995

About 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110062995) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 110062995
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• SMILES: COCC(=O)N1CCCCCCCN(Cc2cc(C(C)C)ccc2OC)Cc2cc(-c3cncnc3)ccc21
• InChI: InChI=1S/C32H42N4O3/c1-24(2)25-11-13-31(39-4)28(16-25)21-35-14-8-6-5-7-9-15-36(32(37)22-38-3)30-12-10-26(17-27(30)20-35)29-18-33-23-34-19-29/h10-13,16-19,23-24H,5-9,14-15,20-22H2,1-4H3
• InChIKey: RIYFZUPKPMPHBQ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The IUPAC name of 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110062995) is 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is COCC(=O)N1CCCCCCCN(Cc2cc(C(C)C)ccc2OC)Cc2cc(-c3cncnc3)ccc21.

What is the InChIKey of 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The InChIKey is RIYFZUPKPMPHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-24(2)25-11-13-31(39-4)28(16-25)21-35-14-8-6-5-7-9-15-36(32(37)22-38-3)30-12-10-26(17-27(30)20-35)29-18-33-23-34-19-29/h10-13,16-19,23-24H,5-9,14-15,20-22H2,1-4H3.

What are the key properties of 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 530.71 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110062995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).