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

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

tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 69201894) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
PubChem CID	69201894
Molecular Formula	C35H38N8O4
Molecular Weight	634.74 g/mol
Exact Mass	634.30
IUPAC Name	tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
SMILES	CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c(=O)n(Cc3ccncc3)n(Cc3ccc4ccccc4n3)c(=O)c21
InChI	InChI=1S/C35H38N8O4/c1-5-6-20-41-30-29(39-33(41)40-19-9-11-26(22-40)38-34(46)47-35(2,3)4)31(44)42(21-24-15-17-36-18-16-24)43(32(30)45)23-27-14-13-25-10-7-8-12-28(25)37-27/h7-8,10,12-18,26H,9,11,19-23H2,1-4H3,(H,38,46)/t26-/m1/s1
InChIKey	IBBQTXFGWYUYMH-AREMUKBSSA-N
XLogP	3.92
TPSA	129.17 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	3.92
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-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate (CID 69201894) is tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c(=O)n(Cc3ccncc3)n(Cc3ccc4ccccc4n3)c(=O)c21.

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

The InChIKey is IBBQTXFGWYUYMH-AREMUKBSSA-N. The full InChI is InChI=1S/C35H38N8O4/c1-5-6-20-41-30-29(39-33(41)40-19-9-11-26(22-40)38-34(46)47-35(2,3)4)31(44)42(21-24-15-17-36-18-16-24)43(32(30)45)23-27-14-13-25-10-7-8-12-28(25)37-27/h7-8,10,12-18,26H,9,11,19-23H2,1-4H3,(H,38,46)/t26-/m1/s1.

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

tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 634.74 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[3-but-2-ynyl-4,7-dioxo-6-(pyridin-4-ylmethyl)-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 69201894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).