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

C26H22N6O4 — CID 22291899

IUPAC1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C26H22N6O4/c1-28-25-18(3-2-10-29-25)26(34)30-15-6-4-14-5-8-17-22(24(27)33)31-32(23(17)19(14)11-15)16-7-9-20-21(12-16)36-13-35-20/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,27,33)(H,28,29)(H,30,34)
InChIKeyITAROIZXXBCKOA-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.15
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291899) has the molecular formula C26H22N6O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291899
Molecular FormulaC26H22N6O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C26H22N6O4/c1-28-25-18(3-2-10-29-25)26(34)30-15-6-4-14-5-8-17-22(24(27)33)31-32(23(17)19(14)11-15)16-7-9-20-21(12-16)36-13-35-20/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,27,33)(H,28,29)(H,30,34)
InChIKeyITAROIZXXBCKOA-UHFFFAOYSA-N
XLogP3.15
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.15
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-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291899) is 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CNc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is ITAROIZXXBCKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4/c1-28-25-18(3-2-10-29-25)26(34)30-15-6-4-14-5-8-17-22(24(27)33)31-32(23(17)19(14)11-15)16-7-9-20-21(12-16)36-13-35-20/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,27,33)(H,28,29)(H,30,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 3.15, 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-[[2-(methylamino)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).