4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide

C19H22N4O3S — CID 87629038

IUPAC4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide
SMILESC#CCN(CCNC(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1
InChIInChI=1S/C19H22N4O3S/c1-4-10-23(11-9-20-13(2)3)27(25,26)14-5-6-17-16(12-14)15-7-8-21-18(15)19(24)22-17/h1,5-8,12-13,20-21H,9-11H2,2-3H3,(H,22,24)
InChIKeyKATFMBYMQOLEHT-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.63
Rot. Bonds7

About 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide

4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide (PubChem CID 87629038) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide
PubChem CID87629038
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide
SMILESC#CCN(CCNC(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1
InChIInChI=1S/C19H22N4O3S/c1-4-10-23(11-9-20-13(2)3)27(25,26)14-5-6-17-16(12-14)15-7-8-21-18(15)19(24)22-17/h1,5-8,12-13,20-21H,9-11H2,2-3H3,(H,22,24)
InChIKeyKATFMBYMQOLEHT-UHFFFAOYSA-N
XLogP1.63
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide?
The IUPAC name of 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide (CID 87629038) is 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide?
The canonical SMILES for 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide is C#CCN(CCNC(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1.
What is the InChIKey of 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide?
The InChIKey is KATFMBYMQOLEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-4-10-23(11-9-20-13(2)3)27(25,26)14-5-6-17-16(12-14)15-7-8-21-18(15)19(24)22-17/h1,5-8,12-13,20-21H,9-11H2,2-3H3,(H,22,24).
What are the key properties of 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide?
4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide has a molecular weight of 386.48 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2-(propan-2-ylamino)ethyl]-N-prop-2-ynyl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide is sourced from PubChem (CID 87629038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).