N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide

C44H43N7O5S — CID 138608165

About N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide

N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide (PubChem CID 138608165) has the molecular formula C44H43N7O5S and a molecular weight of 781.94 g/mol. Its IUPAC name is N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide
• PubChem CID: 138608165
• Molecular Formula: C44H43N7O5S
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.30
• IUPAC Name: N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4ccc(NC(=O)Cc5ccccc5)nc4c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C44H43N7O5S/c1-29-39(57-40(46-29)32-15-9-4-10-16-32)43(55)50-22-19-33(34(26-50)31-13-7-3-8-14-31)41(53)49-23-20-44(56,21-24-49)27-51-28-45-35-17-18-36(48-38(35)42(51)54)47-37(52)25-30-11-5-2-6-12-30/h2-18,28,33-34,56H,19-27H2,1H3,(H,47,48,52)/t33-,34+/m1/s1
• InChIKey: NLMYGWWOFSKVMB-NOCHOARKSA-N
• XLogP: 5.70
• TPSA: 150.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide?

The IUPAC name of N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide (CID 138608165) is N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide?

The canonical SMILES for N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide is Cc1nc(-c2ccccc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4ccc(NC(=O)Cc5ccccc5)nc4c3=O)CC2)[C@H](c2ccccc2)C1.

What is the InChIKey of N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide?

The InChIKey is NLMYGWWOFSKVMB-NOCHOARKSA-N. The full InChI is InChI=1S/C44H43N7O5S/c1-29-39(57-40(46-29)32-15-9-4-10-16-32)43(55)50-22-19-33(34(26-50)31-13-7-3-8-14-31)41(53)49-23-20-44(56,21-24-49)27-51-28-45-35-17-18-36(48-38(35)42(51)54)47-37(52)25-30-11-5-2-6-12-30/h2-18,28,33-34,56H,19-27H2,1H3,(H,47,48,52)/t33-,34+/m1/s1.

What are the key properties of N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide?

N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide has a molecular weight of 781.94 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-4-oxopyrido[3,2-d]pyrimidin-6-yl]-2-phenylacetamide is sourced from PubChem (CID 138608165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).