1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C26H27FN6O5S2 — CID 20799343

IUPAC1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C26H27FN6O5S2/c27-21-7-9-24(39-21)40(37,38)31-26(36)30-19-5-8-22(29-16-19)33-23(34)15-17-14-18(4-6-20(17)25(33)35)28-10-3-13-32-11-1-2-12-32/h4-9,14,16,28H,1-3,10-13,15H2,(H2,30,31,36)
InChIKeyBKEDLRNJRHVOQE-UHFFFAOYSA-N
MW586.67 g/mol
LogP3.42
Rot. Bonds9

About 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799343) has the molecular formula C26H27FN6O5S2 and a molecular weight of 586.67 g/mol. Its IUPAC name is 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799343
Molecular FormulaC26H27FN6O5S2
Molecular Weight586.67 g/mol
Exact Mass586.15
IUPAC Name1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C26H27FN6O5S2/c27-21-7-9-24(39-21)40(37,38)31-26(36)30-19-5-8-22(29-16-19)33-23(34)15-17-14-18(4-6-20(17)25(33)35)28-10-3-13-32-11-1-2-12-32/h4-9,14,16,28H,1-3,10-13,15H2,(H2,30,31,36)
InChIKeyBKEDLRNJRHVOQE-UHFFFAOYSA-N
XLogP3.42
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799343) is 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is BKEDLRNJRHVOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O5S2/c27-21-7-9-24(39-21)40(37,38)31-26(36)30-19-5-8-22(29-16-19)33-23(34)15-17-14-18(4-6-20(17)25(33)35)28-10-3-13-32-11-1-2-12-32/h4-9,14,16,28H,1-3,10-13,15H2,(H2,30,31,36).
What are the key properties of 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 586.67 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).