N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

C27H30N6O3 — CID 46364310

About N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 46364310) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
• PubChem CID: 46364310
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
• SMILES: COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCc5ccc(N(C)C)cc5)CC4)c23)cc1
• InChI: InChI=1S/C27H30N6O3/c1-32(2)21-8-4-18(5-9-21)16-28-26(34)20-12-14-33(15-13-20)25-23-24(31-36-27(23)30-17-29-25)19-6-10-22(35-3)11-7-19/h4-11,17,20H,12-16H2,1-3H3,(H,28,34)
• InChIKey: DHWSXJCPFNIXAC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 46364310) is N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCc5ccc(N(C)C)cc5)CC4)c23)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?

The InChIKey is DHWSXJCPFNIXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-32(2)21-8-4-18(5-9-21)16-28-26(34)20-12-14-33(15-13-20)25-23-24(31-36-27(23)30-17-29-25)19-6-10-22(35-3)11-7-19/h4-11,17,20H,12-16H2,1-3H3,(H,28,34).

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?

N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46364310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).