tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate

C39H48Cl2N6O4 — CID 59780670

About tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 59780670) has the molecular formula C39H48Cl2N6O4 and a molecular weight of 735.76 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 59780670
• Molecular Formula: C39H48Cl2N6O4
• Molecular Weight: 735.76 g/mol
• Exact Mass: 734.31
• IUPAC Name: tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(C(N)=O)C4)CC2)CC1
• InChI: InChI=1S/C39H48Cl2N6O4/c1-39(2,3)51-38(50)45-19-14-28(15-20-45)27-12-17-44(18-13-27)23-32(48)24-47-35-16-21-46(37(42)49)25-33(35)36(43-47)30-8-11-34(41)29(22-30)7-4-26-5-9-31(40)10-6-26/h5-6,8-11,22,27-28,32,48H,12-21,23-25H2,1-3H3,(H2,42,49)/t32-/m0/s1
• InChIKey: JAGYEGBYAJDRHY-YTTGMZPUSA-N
• XLogP: 6.41
• TPSA: 117.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate (CID 59780670) is tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(C(N)=O)C4)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate?

The InChIKey is JAGYEGBYAJDRHY-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H48Cl2N6O4/c1-39(2,3)51-38(50)45-19-14-28(15-20-45)27-12-17-44(18-13-27)23-32(48)24-47-35-16-21-46(37(42)49)25-33(35)36(43-47)30-8-11-34(41)29(22-30)7-4-26-5-9-31(40)10-6-26/h5-6,8-11,22,27-28,32,48H,12-21,23-25H2,1-3H3,(H2,42,49)/t32-/m0/s1.

What are the key properties of tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 735.76 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59780670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).