methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate

C27H29N3O3 — CID 126630221

About methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate

methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate (PubChem CID 126630221) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate
• PubChem CID: 126630221
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(CCN2CCc3nc(-c4ccc(OCc5ccccc5)cc4)ncc3C2)CC1
• InChI: InChI=1S/C27H29N3O3/c1-32-26(31)27(12-13-27)14-16-30-15-11-24-22(18-30)17-28-25(29-24)21-7-9-23(10-8-21)33-19-20-5-3-2-4-6-20/h2-10,17H,11-16,18-19H2,1H3
• InChIKey: QAHWHAROBTZAAQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate (CID 126630221) is methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate is COC(=O)C1(CCN2CCc3nc(-c4ccc(OCc5ccccc5)cc4)ncc3C2)CC1.

What is the InChIKey of methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate?

The InChIKey is QAHWHAROBTZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-32-26(31)27(12-13-27)14-16-30-15-11-24-22(18-30)17-28-25(29-24)21-7-9-23(10-8-21)33-19-20-5-3-2-4-6-20/h2-10,17H,11-16,18-19H2,1H3.

What are the key properties of methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate?

methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 126630221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).