tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate

About tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 69201539) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
PubChem CID	69201539
Molecular Formula	C28H33N7O4
Molecular Weight	531.62 g/mol
Exact Mass	531.26
IUPAC Name	tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[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(C)n(Cc3ccccc3C#N)c(=O)c21
InChI	InChI=1S/C28H33N7O4/c1-6-7-15-34-23-22(24(36)32(5)35(25(23)37)17-20-12-9-8-11-19(20)16-29)31-26(34)33-14-10-13-21(18-33)30-27(38)39-28(2,3)4/h8-9,11-12,21H,10,13-15,17-18H2,1-5H3,(H,30,38)/t21-/m1/s1
InChIKey	ARCAEMSRAKXQEH-OAQYLSRUSA-N
XLogP	2.33
TPSA	127.18 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate (CID 69201539) is tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[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-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[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(C)n(Cc3ccccc3C#N)c(=O)c21.

What is the InChIKey of tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is ARCAEMSRAKXQEH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-6-7-15-34-23-22(24(36)32(5)35(25(23)37)17-20-12-9-8-11-19(20)16-29)31-26(34)33-14-10-13-21(18-33)30-27(38)39-28(2,3)4/h8-9,11-12,21H,10,13-15,17-18H2,1-5H3,(H,30,38)/t21-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 531.62 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 69201539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).