tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate

C31H35ClN6O4 — CID 155101751

About tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 155101751) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 155101751
• Molecular Formula: C31H35ClN6O4
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.24
• IUPAC Name: tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)n1cc(-c2ccc(Cl)c(CC(NC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4cnnn4C)cc3)c2)ccc1=O
• InChI: InChI=1S/C31H35ClN6O4/c1-19(2)38-18-22(10-14-28(38)39)21-9-13-25(32)23(15-21)16-26(35-30(41)42-31(3,4)5)29(40)34-24-11-7-20(8-12-24)27-17-33-36-37(27)6/h7-15,17-19,26H,16H2,1-6H3,(H,34,40)(H,35,41)
• InChIKey: PJOHLWWDRNJOQL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 155101751) is tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate is CC(C)n1cc(-c2ccc(Cl)c(CC(NC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4cnnn4C)cc3)c2)ccc1=O.

What is the InChIKey of tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is PJOHLWWDRNJOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c1-19(2)38-18-22(10-14-28(38)39)21-9-13-25(32)23(15-21)16-26(35-30(41)42-31(3,4)5)29(40)34-24-11-7-20(8-12-24)27-17-33-36-37(27)6/h7-15,17-19,26H,16H2,1-6H3,(H,34,40)(H,35,41).

What are the key properties of tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 591.11 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155101751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).