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

C29H25ClN6O5 — CID 22291741

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2
InChIInChI=1S/C29H25ClN6O5/c30-21-6-8-24(35-9-11-39-12-10-35)33-26(21)29(38)32-17-3-1-16-2-5-19-25(28(31)37)34-36(27(19)20(16)13-17)18-4-7-22-23(14-18)41-15-40-22/h1,3-4,6-8,13-14H,2,5,9-12,15H2,(H2,31,37)(H,32,38)
InChIKeyKFENJMYMYDFMHB-UHFFFAOYSA-N
MW573.01 g/mol
LogP3.60
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291741) has the molecular formula C29H25ClN6O5 and a molecular weight of 573.01 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291741
Molecular FormulaC29H25ClN6O5
Molecular Weight573.01 g/mol
Exact Mass572.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2
InChIInChI=1S/C29H25ClN6O5/c30-21-6-8-24(35-9-11-39-12-10-35)33-26(21)29(38)32-17-3-1-16-2-5-19-25(28(31)37)34-36(27(19)20(16)13-17)18-4-7-22-23(14-18)41-15-40-22/h1,3-4,6-8,13-14H,2,5,9-12,15H2,(H2,31,37)(H,32,38)
InChIKeyKFENJMYMYDFMHB-UHFFFAOYSA-N
XLogP3.60
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.01
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291741) is 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-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-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is KFENJMYMYDFMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O5/c30-21-6-8-24(35-9-11-39-12-10-35)33-26(21)29(38)32-17-3-1-16-2-5-19-25(28(31)37)34-36(27(19)20(16)13-17)18-4-7-22-23(14-18)41-15-40-22/h1,3-4,6-8,13-14H,2,5,9-12,15H2,(H2,31,37)(H,32,38).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 573.01 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).