2-methoxy-1-[10-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C31H40N4O3 — CID 110062998

About 2-methoxy-1-[10-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

2-methoxy-1-[10-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110062998) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-methoxy-1-[10-[(4-propoxyphenyl)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-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 110062998
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: 2-methoxy-1-[10-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• SMILES: CCCOc1ccc(CN2CCCCCCCN(C(=O)COC)c3ccc(-c4cncnc4)cc3C2)cc1
• InChI: InChI=1S/C31H40N4O3/c1-3-17-38-29-12-9-25(10-13-29)21-34-15-7-5-4-6-8-16-35(31(36)23-37-2)30-14-11-26(18-27(30)22-34)28-19-32-24-33-20-28/h9-14,18-20,24H,3-8,15-17,21-23H2,1-2H3
• InChIKey: CFPKMIZVLBPGOS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[10-[(4-propoxyphenyl)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-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110062998) is 2-methoxy-1-[10-[(4-propoxyphenyl)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-[(4-propoxyphenyl)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-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CCCOc1ccc(CN2CCCCCCCN(C(=O)COC)c3ccc(-c4cncnc4)cc3C2)cc1.

What is the InChIKey of 2-methoxy-1-[10-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The InChIKey is CFPKMIZVLBPGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-3-17-38-29-12-9-25(10-13-29)21-34-15-7-5-4-6-8-16-35(31(36)23-37-2)30-14-11-26(18-27(30)22-34)28-19-32-24-33-20-28/h9-14,18-20,24H,3-8,15-17,21-23H2,1-2H3.

What are the key properties of 2-methoxy-1-[10-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

2-methoxy-1-[10-[(4-propoxyphenyl)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 516.69 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[10-[(4-propoxyphenyl)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 110062998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).