benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate

C32H41N7O4 — CID 140963663

About benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate

benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 140963663) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 140963663
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C32H41N7O4/c1-32(2)27-25(19-39(32)30(41)33-26(20-37(3)4)23-14-9-6-10-15-23)28(36-35-27)34-29(40)24-16-11-17-38(18-24)31(42)43-21-22-12-7-5-8-13-22/h5-10,12-15,24,26H,11,16-21H2,1-4H3,(H,33,41)(H2,34,35,36,40)/t24-,26-/m1/s1
• InChIKey: JOKRFKBVFTZXOG-AOYPEHQESA-N
• XLogP: 4.46
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate (CID 140963663) is benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is JOKRFKBVFTZXOG-AOYPEHQESA-N. The full InChI is InChI=1S/C32H41N7O4/c1-32(2)27-25(19-39(32)30(41)33-26(20-37(3)4)23-14-9-6-10-15-23)28(36-35-27)34-29(40)24-16-11-17-38(18-24)31(42)43-21-22-12-7-5-8-13-22/h5-10,12-15,24,26H,11,16-21H2,1-4H3,(H,33,41)(H2,34,35,36,40)/t24-,26-/m1/s1.

What are the key properties of benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?

benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 587.73 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 140963663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).