tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C39H52N6O5 — CID 172772338

About tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 172772338) has the molecular formula C39H52N6O5 and a molecular weight of 684.88 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• PubChem CID: 172772338
• Molecular Formula: C39H52N6O5
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.40
• IUPAC Name: tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• SMILES: Cn1cc(-c2ccc(CN(C(=O)[C@@H]3CCCN(c4cccc(OC(C)(C)C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)c4)C3)C3CC3)cc2)cn1
• InChI: InChI=1S/C39H52N6O5/c1-38(2,3)50-37(48)43-21-19-42(20-22-43)36(47)39(4,5)49-34-11-7-10-33(23-34)44-18-8-9-30(27-44)35(46)45(32-16-17-32)25-28-12-14-29(15-13-28)31-24-40-41(6)26-31/h7,10-15,23-24,26,30,32H,8-9,16-22,25,27H2,1-6H3/t30-/m1/s1
• InChIKey: NDACLYVSBPKXRQ-SSEXGKCCSA-N
• XLogP: 5.73
• TPSA: 100.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 172772338) is tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is Cn1cc(-c2ccc(CN(C(=O)[C@@H]3CCCN(c4cccc(OC(C)(C)C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)c4)C3)C3CC3)cc2)cn1.

What is the InChIKey of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The InChIKey is NDACLYVSBPKXRQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H52N6O5/c1-38(2,3)50-37(48)43-21-19-42(20-22-43)36(47)39(4,5)49-34-11-7-10-33(23-34)44-18-8-9-30(27-44)35(46)45(32-16-17-32)25-28-12-14-29(15-13-28)31-24-40-41(6)26-31/h7,10-15,23-24,26,30,32H,8-9,16-22,25,27H2,1-6H3/t30-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 684.88 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 172772338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).