(2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)

C66H68N10O12 — CID 175750221

About (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)

(2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide) (PubChem CID 175750221) has the molecular formula C66H68N10O12 and a molecular weight of 1193.33 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide).

Molecular Properties

• Compound Name: (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)
• PubChem CID: 175750221
• Molecular Formula: C66H68N10O12
• Molecular Weight: 1193.33 g/mol
• Exact Mass: 1192.50
• IUPAC Name: (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)
• SMILES: NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/2C24H27N5O2.C18H14O8/c2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h2*1-9,16,20,26-27H,10-15H2,(H2,25,30);1-10,13-14H,(H,19,20)(H,21,22)/t2*20-;13-,14-/m001/s1
• InChIKey: AFGXRDXXCRNTDN-YOEUTWTNSA-N
• XLogP: 9.20
• TPSA: 315.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.33
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)?

The IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide) (CID 175750221) is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide).

What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)?

The canonical SMILES for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide) is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.

What is the InChIKey of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)?

The InChIKey is AFGXRDXXCRNTDN-YOEUTWTNSA-N. The full InChI is InChI=1S/2C24H27N5O2.C18H14O8/c2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h2*1-9,16,20,26-27H,10-15H2,(H2,25,30);1-10,13-14H,(H,19,20)(H,21,22)/t2*20-;13-,14-/m001/s1.

What are the key properties of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)?

(2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide) has a molecular weight of 1193.33 g/mol, XLogP of 9.20, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide) is sourced from PubChem (CID 175750221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).