[3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

C28H32N4O4 — CID 174238976

About [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

[3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (PubChem CID 174238976) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• PubChem CID: 174238976
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• SMILES: COc1ncc2c(n1)CN(c1ccc(C(C)(C)c3ccc(OC4CC(NC(=O)O)C4)cc3)cc1)CC2
• InChI: InChI=1S/C28H32N4O4/c1-28(2,20-6-10-23(11-7-20)36-24-14-21(15-24)30-27(33)34)19-4-8-22(9-5-19)32-13-12-18-16-29-26(35-3)31-25(18)17-32/h4-11,16,21,24,30H,12-15,17H2,1-3H3,(H,33,34)
• InChIKey: NXMFOIFZXFQNIT-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The IUPAC name of [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (CID 174238976) is [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

What is the SMILES notation for [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The canonical SMILES for [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is COc1ncc2c(n1)CN(c1ccc(C(C)(C)c3ccc(OC4CC(NC(=O)O)C4)cc3)cc1)CC2.

What is the InChIKey of [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The InChIKey is NXMFOIFZXFQNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-28(2,20-6-10-23(11-7-20)36-24-14-21(15-24)30-27(33)34)19-4-8-22(9-5-19)32-13-12-18-16-29-26(35-3)31-25(18)17-32/h4-11,16,21,24,30H,12-15,17H2,1-3H3,(H,33,34).

What are the key properties of [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

[3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid has a molecular weight of 488.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 174238976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).