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

C25H20N6O4 — CID 22291467

IUPAC8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N)cc1-2
InChIInChI=1S/C25H20N6O4/c26-23-17(2-1-9-28-23)25(33)29-14-5-3-13-4-7-16-21(24(27)32)30-31(22(16)18(13)10-14)15-6-8-19-20(11-15)35-12-34-19/h1-3,5-6,8-11H,4,7,12H2,(H2,26,28)(H2,27,32)(H,29,33)
InChIKeyHESZCBPBMARJCH-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.69
Rot. Bonds4

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

8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291467) has the molecular formula C25H20N6O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291467
Molecular FormulaC25H20N6O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Name8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N)cc1-2
InChIInChI=1S/C25H20N6O4/c26-23-17(2-1-9-28-23)25(33)29-14-5-3-13-4-7-16-21(24(27)32)30-31(22(16)18(13)10-14)15-6-8-19-20(11-15)35-12-34-19/h1-3,5-6,8-11H,4,7,12H2,(H2,26,28)(H2,27,32)(H,29,33)
InChIKeyHESZCBPBMARJCH-UHFFFAOYSA-N
XLogP2.69
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(benzo[d][1,3]dioxol-5-yl)-8-(2-chloronicotinamido)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 10117126
1-(1,3-Benzodioxol-5-yl)-8-({[3-chloro-6-(methylamino)pyridin-2-yl]carbonyl}amino)-4,5-dihydro-1h-benzo[g]indazole-3-carboxamide
CID 10346473
1-(1,3-Benzodioxol-5-yl)-8-({[3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-yl]-carbonyl}amino)-4,5-dihydro-1Hbenzo[g]indazole-3-carboxamide
CID 22291634
1-(1,3-Benzodioxol-5-yl)-8-[(5-chloro-2-morpholin-4-ylisonicotinoyl)amino]-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 22291734
1-(1,3-Benzodioxol-5-yl)-8-{[(3-chloro-6-morpholin-4-ylpyridin-2-yl)carbonyl]-amino}-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 22291741
1-(1,3-Benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylisonicotinoyl)amino]-4,5-dihydro-1H-benzo-[g]indazole-3-carboxamide
CID 22291750
1-(1,3-Benzodioxol-5-yl)-8-({[2-(methylamino)pyridin-3-yl]carbonyl}amino)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 22291899
1-(1,3-Benzodioxol-5-yl)-8-{[5-chloro-2-(4-methylpiperazin-1-yl)isonicotinoyl]-amino}-4,5-dihydro-1H-benzo[g]-indazole-3-carboxamide
CID 22291961
8-{[5-Chloro-2-(4-ethylpiperazin-1-yl)isonicotinoyl]amino}-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 46229456
5-Acetyl-1-(1,3-benzodioxol-5-yl)-8-{[(2-chloropyridin-3-yl)carbonyl]amino}-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide
CID 10143215
1-(1,3-Benzodioxol-5-yl)-8-{[(2-morpholin-4-ylpyridin-3-yl)carbonyl]amino}-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 46229347
8-[[2-(Aminomethyl)-5-chloropyridine-4-carbonyl]amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 9806599

Frequently Asked Questions

What is the IUPAC name of 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291467) is 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N)cc1-2.
What is the InChIKey of 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is HESZCBPBMARJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O4/c26-23-17(2-1-9-28-23)25(33)29-14-5-3-13-4-7-16-21(24(27)32)30-31(22(16)18(13)10-14)15-6-8-19-20(11-15)35-12-34-19/h1-3,5-6,8-11H,4,7,12H2,(H2,26,28)(H2,27,32)(H,29,33).
What are the key properties of 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 468.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-aminopyridine-3-carbonyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).