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

C22H22ClN5O4 — CID 18438728

IUPAC1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
SMILESCNCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2.Cl
InChIInChI=1S/C22H21N5O4.ClH/c1-24-10-19(28)25-13-4-2-12-3-6-15-20(22(23)29)26-27(21(15)16(12)8-13)14-5-7-17-18(9-14)31-11-30-17;/h2,4-5,7-9,24H,3,6,10-11H2,1H3,(H2,23,29)(H,25,28);1H
InChIKeyIHCWQWFVORPPRR-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.05
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride (PubChem CID 18438728) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
PubChem CID18438728
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
SMILESCNCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2.Cl
InChIInChI=1S/C22H21N5O4.ClH/c1-24-10-19(28)25-13-4-2-12-3-6-15-20(22(23)29)26-27(21(15)16(12)8-13)14-5-7-17-18(9-14)31-11-30-17;/h2,4-5,7-9,24H,3,6,10-11H2,1H3,(H2,23,29)(H,25,28);1H
InChIKeyIHCWQWFVORPPRR-UHFFFAOYSA-N
XLogP2.05
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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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
8-{[(2-Aminopyridin-3-yl)carbonyl]amino}-1-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 22291467
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-({[2-(methylamino)pyridin-3-yl]carbonyl}amino)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
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CID 2582461
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CID 20919864
5-Acetyl-1-(1,3-benzodioxol-5-yl)-8-[(methylsulfonyl)amino]-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide
CID 21092634
N-1,3-benzodioxol-5-yl-3-(4-methoxyphenyl)-5-methyl-4-oxo-4,5-dihydro-3H-pyridazino[4,5-b]indole-1-carboxamide
CID 3236606
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CID 44241309
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CID 9806599
1-(1,3-Benzodioxol-5-yl)-8-[(5-chloro-2-cyanopyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10052141

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride (CID 18438728) is 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride is CNCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride?
The InChIKey is IHCWQWFVORPPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4.ClH/c1-24-10-19(28)25-13-4-2-12-3-6-15-20(22(23)29)26-27(21(15)16(12)8-13)14-5-7-17-18(9-14)31-11-30-17;/h2,4-5,7-9,24H,3,6,10-11H2,1H3,(H2,23,29)(H,25,28);1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride?
1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride has a molecular weight of 455.90 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[[2-(methylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 18438728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).