5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide

C26H19ClN6O5 — CID 10143216

IUPAC5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
SMILESCC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(NC(=O)c3ccncc3Cl)ccc21
InChIInChI=1S/C26H19ClN6O5/c1-13(34)32-11-18-23(25(28)35)31-33(15-3-5-21-22(9-15)38-12-37-21)24(18)17-8-14(2-4-20(17)32)30-26(36)16-6-7-29-10-19(16)27/h2-10H,11-12H2,1H3,(H2,28,35)(H,30,36)
InChIKeyLFAKPGDHSTZXQR-UHFFFAOYSA-N
MW530.93 g/mol
LogP3.53
Rot. Bonds4

About 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide

5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide (PubChem CID 10143216) has the molecular formula C26H19ClN6O5 and a molecular weight of 530.93 g/mol. Its IUPAC name is 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
PubChem CID10143216
Molecular FormulaC26H19ClN6O5
Molecular Weight530.93 g/mol
Exact Mass530.11
IUPAC Name5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
SMILESCC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(NC(=O)c3ccncc3Cl)ccc21
InChIInChI=1S/C26H19ClN6O5/c1-13(34)32-11-18-23(25(28)35)31-33(15-3-5-21-22(9-15)38-12-37-21)24(18)17-8-14(2-4-20(17)32)30-26(36)16-6-7-29-10-19(16)27/h2-10H,11-12H2,1H3,(H2,28,35)(H,30,36)
InChIKeyLFAKPGDHSTZXQR-UHFFFAOYSA-N
XLogP3.53
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The IUPAC name of 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide (CID 10143216) is 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide.
What is the SMILES notation for 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The canonical SMILES for 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide is CC(=O)N1Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(NC(=O)c3ccncc3Cl)ccc21.
What is the InChIKey of 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
The InChIKey is LFAKPGDHSTZXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6O5/c1-13(34)32-11-18-23(25(28)35)31-33(15-3-5-21-22(9-15)38-12-37-21)24(18)17-8-14(2-4-20(17)32)30-26(36)16-6-7-29-10-19(16)27/h2-10H,11-12H2,1H3,(H2,28,35)(H,30,36).
What are the key properties of 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide?
5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide has a molecular weight of 530.93 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide is sourced from PubChem (CID 10143216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).