1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H21ClN6O4 — CID 10346473

IUPAC1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1
InChIInChI=1S/C26H21ClN6O4/c1-29-21-9-7-18(27)23(31-21)26(35)30-14-4-2-13-3-6-16-22(25(28)34)32-33(24(16)17(13)10-14)15-5-8-19-20(11-15)37-12-36-19/h2,4-5,7-11H,3,6,12H2,1H3,(H2,28,34)(H,29,31)(H,30,35)
InChIKeyDYGPWCVJUIPLJF-UHFFFAOYSA-N
MW516.95 g/mol
LogP3.81
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10346473) has the molecular formula C26H21ClN6O4 and a molecular weight of 516.95 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10346473
Molecular FormulaC26H21ClN6O4
Molecular Weight516.95 g/mol
Exact Mass516.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1
InChIInChI=1S/C26H21ClN6O4/c1-29-21-9-7-18(27)23(31-21)26(35)30-14-4-2-13-3-6-16-22(25(28)34)32-33(24(16)17(13)10-14)15-5-8-19-20(11-15)37-12-36-19/h2,4-5,7-11H,3,6,12H2,1H3,(H2,28,34)(H,29,31)(H,30,35)
InChIKeyDYGPWCVJUIPLJF-UHFFFAOYSA-N
XLogP3.81
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10346473) is 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CNc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is DYGPWCVJUIPLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4/c1-29-21-9-7-18(27)23(31-21)26(35)30-14-4-2-13-3-6-16-22(25(28)34)32-33(24(16)17(13)10-14)15-5-8-19-20(11-15)37-12-36-19/h2,4-5,7-11H,3,6,12H2,1H3,(H2,28,34)(H,29,31)(H,30,35).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 516.95 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(methylamino)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10346473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).