(3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

About (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

(3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (PubChem CID 58053174) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name	(3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
PubChem CID	58053174
Molecular Formula	C30H32FN5O5
Molecular Weight	561.61 g/mol
Exact Mass	561.24
IUPAC Name	(3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
SMILES	CCN1CCN(c2ccc3oc([C@@]4(CN5Cc6ccc(OCC7CC7)c(F)c6C5=O)CC(=O)NC4=O)cc3n2)CC1
InChI	InChI=1S/C30H32FN5O5/c1-2-34-9-11-35(12-10-34)24-8-7-21-20(32-24)13-23(41-21)30(14-25(37)33-29(30)39)17-36-15-19-5-6-22(40-16-18-3-4-18)27(31)26(19)28(36)38/h5-8,13,18H,2-4,9-12,14-17H2,1H3,(H,33,37,39)/t30-/m0/s1
InChIKey	YZOFSFFUKSQGDV-PMERELPUSA-N
XLogP	2.84
TPSA	108.22 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (CID 58053174) is (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is CCN1CCN(c2ccc3oc([C@@]4(CN5Cc6ccc(OCC7CC7)c(F)c6C5=O)CC(=O)NC4=O)cc3n2)CC1.

What is the InChIKey of (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is YZOFSFFUKSQGDV-PMERELPUSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-2-34-9-11-35(12-10-34)24-8-7-21-20(32-24)13-23(41-21)30(14-25(37)33-29(30)39)17-36-15-19-5-6-22(40-16-18-3-4-18)27(31)26(19)28(36)38/h5-8,13,18H,2-4,9-12,14-17H2,1H3,(H,33,37,39)/t30-/m0/s1.

What are the key properties of (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

(3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 561.61 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(cyclopropylmethoxy)-4-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-3-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).