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

C26H20ClN5O4 — CID 10117899

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)c(Cl)n1
InChIInChI=1S/C26H20ClN5O4/c1-13-2-7-18(24(27)29-13)26(34)30-15-5-3-14-4-8-17-22(25(28)33)31-32(23(17)19(14)10-15)16-6-9-20-21(11-16)36-12-35-20/h2-3,5-7,9-11H,4,8,12H2,1H3,(H2,28,33)(H,30,34)
InChIKeyDDVVYWRWOGJREE-UHFFFAOYSA-N
MW501.93 g/mol
LogP4.07
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10117899) has the molecular formula C26H20ClN5O4 and a molecular weight of 501.93 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10117899
Molecular FormulaC26H20ClN5O4
Molecular Weight501.93 g/mol
Exact Mass501.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)c(Cl)n1
InChIInChI=1S/C26H20ClN5O4/c1-13-2-7-18(24(27)29-13)26(34)30-15-5-3-14-4-8-17-22(25(28)33)31-32(23(17)19(14)10-15)16-6-9-20-21(11-16)36-12-35-20/h2-3,5-7,9-11H,4,8,12H2,1H3,(H2,28,33)(H,30,34)
InChIKeyDDVVYWRWOGJREE-UHFFFAOYSA-N
XLogP4.07
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10117899) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is Cc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)c(Cl)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is DDVVYWRWOGJREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4/c1-13-2-7-18(24(27)29-13)26(34)30-15-5-3-14-4-8-17-22(25(28)33)31-32(23(17)19(14)10-15)16-6-9-20-21(11-16)36-12-35-20/h2-3,5-7,9-11H,4,8,12H2,1H3,(H2,28,33)(H,30,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 501.93 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 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-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10117899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).