N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide

About N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide

N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide (PubChem CID 91415954) has the molecular formula C21H17N5O6 and a molecular weight of 435.40 g/mol. Its IUPAC name is N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide.

Molecular Properties

Compound Name	N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide
PubChem CID	91415954
Molecular Formula	C21H17N5O6
Molecular Weight	435.40 g/mol
Exact Mass	435.12
IUPAC Name	N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide
SMILES	COc1ccc2c(c1)C(=O)N(CC(C#Cc1cnc3[nH]c(=O)oc3c1)C(=O)NC(N)=O)C2
InChI	InChI=1S/C21H17N5O6/c1-31-14-5-4-12-9-26(19(28)15(12)7-14)10-13(18(27)25-20(22)29)3-2-11-6-16-17(23-8-11)24-21(30)32-16/h4-8,13H,9-10H2,1H3,(H,23,24,30)(H3,22,25,27,29)
InChIKey	GRRPEUVCOORKFU-UHFFFAOYSA-N
XLogP	0.34
TPSA	160.62 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.40
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide?

The IUPAC name of N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide (CID 91415954) is N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide.

What is the SMILES notation for N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide?

The canonical SMILES for N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide is COc1ccc2c(c1)C(=O)N(CC(C#Cc1cnc3[nH]c(=O)oc3c1)C(=O)NC(N)=O)C2.

What is the InChIKey of N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide?

The InChIKey is GRRPEUVCOORKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6/c1-31-14-5-4-12-9-26(19(28)15(12)7-14)10-13(18(27)25-20(22)29)3-2-11-6-16-17(23-8-11)24-21(30)32-16/h4-8,13H,9-10H2,1H3,(H,23,24,30)(H3,22,25,27,29).

What are the key properties of N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide?

N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide has a molecular weight of 435.40 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide is sourced from PubChem (CID 91415954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).