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

C27H29FN6O5S2 — CID 20799342

IUPAC1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C27H29FN6O5S2/c28-22-8-10-25(40-22)41(38,39)32-27(37)31-20-6-9-23(30-17-20)34-24(35)16-18-15-19(5-7-21(18)26(34)36)29-11-4-14-33-12-2-1-3-13-33/h5-10,15,17,29H,1-4,11-14,16H2,(H2,31,32,37)
InChIKeyNPAHDUQPIFXBNR-UHFFFAOYSA-N
MW600.70 g/mol
LogP3.81
Rot. Bonds9

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

1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799342) has the molecular formula C27H29FN6O5S2 and a molecular weight of 600.70 g/mol. Its IUPAC name is 1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799342
Molecular FormulaC27H29FN6O5S2
Molecular Weight600.70 g/mol
Exact Mass600.16
IUPAC Name1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C27H29FN6O5S2/c28-22-8-10-25(40-22)41(38,39)32-27(37)31-20-6-9-23(30-17-20)34-24(35)16-18-15-19(5-7-21(18)26(34)36)29-11-4-14-33-12-2-1-3-13-33/h5-10,15,17,29H,1-4,11-14,16H2,(H2,31,32,37)
InChIKeyNPAHDUQPIFXBNR-UHFFFAOYSA-N
XLogP3.81
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 53.81
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-piperidin-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-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799342) is 1-[6-[1,3-dioxo-6-(3-piperidin-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-piperidin-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-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is NPAHDUQPIFXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S2/c28-22-8-10-25(40-22)41(38,39)32-27(37)31-20-6-9-23(30-17-20)34-24(35)16-18-15-19(5-7-21(18)26(34)36)29-11-4-14-33-12-2-1-3-13-33/h5-10,15,17,29H,1-4,11-14,16H2,(H2,31,32,37).
What are the key properties of 1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 600.70 g/mol, XLogP of 3.81, 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-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).