tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate

C30H34N8O3 — CID 170628407

About tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate (PubChem CID 170628407) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate
• PubChem CID: 170628407
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate
• SMILES: C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccc(C#N)c(C#CCNC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C30H34N8O3/c1-20-13-15-37(25-18-24(35-36-28(25)32)22-8-5-6-10-26(22)39)16-17-38(20)27-12-11-21(19-31)23(34-27)9-7-14-33-29(40)41-30(2,3)4/h5-6,8,10-12,18,20,39H,13-17H2,1-4H3,(H2,32,36)(H,33,40)/t20-/m1/s1
• InChIKey: YXQZONXRYOASDE-HXUWFJFHSA-N
• XLogP: 3.68
• TPSA: 153.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate?

The IUPAC name of tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate (CID 170628407) is tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccc(C#N)c(C#CCNC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate?

The InChIKey is YXQZONXRYOASDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-20-13-15-37(25-18-24(35-36-28(25)32)22-8-5-6-10-26(22)39)16-17-38(20)27-12-11-21(19-31)23(34-27)9-7-14-33-29(40)41-30(2,3)4/h5-6,8,10-12,18,20,39H,13-17H2,1-4H3,(H2,32,36)(H,33,40)/t20-/m1/s1.

What are the key properties of tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate?

tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate has a molecular weight of 554.66 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 170628407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).