tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate

C29H36N6O4 — CID 164537630

About tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate (PubChem CID 164537630) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate
• PubChem CID: 164537630
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(C2CCNc3c2nn(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)CC1
• InChI: InChI=1S/C29H36N6O4/c1-29(2,3)39-28(37)34-17-7-16-33(18-19-34)23-14-15-31-25-24(23)32-35(26(25)27(30)36)20-10-12-22(13-11-20)38-21-8-5-4-6-9-21/h4-6,8-13,23,31H,7,14-19H2,1-3H3,(H2,30,36)
• InChIKey: DCEWDYMINVEBGR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate (CID 164537630) is tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C2CCNc3c2nn(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)CC1.

What is the InChIKey of tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate?

The InChIKey is DCEWDYMINVEBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-29(2,3)39-28(37)34-17-7-16-33(18-19-34)23-14-15-31-25-24(23)32-35(26(25)27(30)36)20-10-12-22(13-11-20)38-21-8-5-4-6-9-21/h4-6,8-13,23,31H,7,14-19H2,1-3H3,(H2,30,36).

What are the key properties of tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 532.65 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 164537630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).