tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate

About tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 87730857) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
PubChem CID	87730857
Molecular Formula	C31H34N8O4
Molecular Weight	582.67 g/mol
Exact Mass	582.27
IUPAC Name	tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
SMILES	CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c(=O)n(CC#N)n(Cc3ccc4ccccc4n3)c(=O)c21
InChI	InChI=1S/C31H34N8O4/c1-5-6-17-37-26-25(35-29(37)36-16-9-11-22(19-36)34-30(42)43-31(2,3)4)27(40)38(18-15-32)39(28(26)41)20-23-14-13-21-10-7-8-12-24(21)33-23/h7-8,10,12-14,22H,9,11,16-20H2,1-4H3,(H,34,42)
InChIKey	KZRZEZMQQXIPBF-UHFFFAOYSA-N
XLogP	3.00
TPSA	140.07 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate (CID 87730857) is tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c(=O)n(CC#N)n(Cc3ccc4ccccc4n3)c(=O)c21.

What is the InChIKey of tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is KZRZEZMQQXIPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-5-6-17-37-26-25(35-29(37)36-16-9-11-22(19-36)34-30(42)43-31(2,3)4)27(40)38(18-15-32)39(28(26)41)20-23-14-13-21-10-7-8-12-24(21)33-23/h7-8,10,12-14,22H,9,11,16-20H2,1-4H3,(H,34,42).

What are the key properties of tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 582.67 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-but-2-ynyl-6-(cyanomethyl)-4,7-dioxo-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 87730857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).