(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

About (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (PubChem CID 58523321) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name	(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
PubChem CID	58523321
Molecular Formula	C28H30N6O5
Molecular Weight	530.59 g/mol
Exact Mass	530.23
IUPAC Name	(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
SMILES	[H]/N=C(/c1ccc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2n1)N1CCCN(C)CC1
InChI	InChI=1S/C28H30N6O5/c1-32-8-3-9-33(11-10-32)25(29)20-6-7-22-21(30-20)13-23(39-22)28(14-24(35)31-27(28)37)16-34-15-17-4-5-18(38-2)12-19(17)26(34)36/h4-7,12-13,29H,3,8-11,14-16H2,1-2H3,(H,31,35,37)/b29-25-/t28-/m1/s1
InChIKey	JKTVXPLFMMWICD-YRIXTDLASA-N
XLogP	1.74
TPSA	132.07 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (CID 58523321) is (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is [H]/N=C(/c1ccc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2n1)N1CCCN(C)CC1.

What is the InChIKey of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is JKTVXPLFMMWICD-YRIXTDLASA-N. The full InChI is InChI=1S/C28H30N6O5/c1-32-8-3-9-33(11-10-32)25(29)20-6-7-22-21(30-20)13-23(39-22)28(14-24(35)31-27(28)37)16-34-15-17-4-5-18(38-2)12-19(17)26(34)36/h4-7,12-13,29H,3,8-11,14-16H2,1-2H3,(H,31,35,37)/b29-25-/t28-/m1/s1.

What are the key properties of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 530.59 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methyl-1,4-diazepane-1-carboximidoyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58523321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).