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

C29H26N6O5 — CID 46229347

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N3CCOCC3)cc1-2
InChIInChI=1S/C29H26N6O5/c30-27(36)25-20-7-4-17-3-5-18(32-29(37)21-2-1-9-31-28(21)34-10-12-38-13-11-34)14-22(17)26(20)35(33-25)19-6-8-23-24(15-19)40-16-39-23/h1-3,5-6,8-9,14-15H,4,7,10-13,16H2,(H2,30,36)(H,32,37)
InChIKeyCAQFGELJFOQHOV-UHFFFAOYSA-N
MW538.56 g/mol
LogP2.95
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 46229347) has the molecular formula C29H26N6O5 and a molecular weight of 538.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID46229347
Molecular FormulaC29H26N6O5
Molecular Weight538.56 g/mol
Exact Mass538.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N3CCOCC3)cc1-2
InChIInChI=1S/C29H26N6O5/c30-27(36)25-20-7-4-17-3-5-18(32-29(37)21-2-1-9-31-28(21)34-10-12-38-13-11-34)14-22(17)26(20)35(33-25)19-6-8-23-24(15-19)40-16-39-23/h1-3,5-6,8-9,14-15H,4,7,10-13,16H2,(H2,30,36)(H,32,37)
InChIKeyCAQFGELJFOQHOV-UHFFFAOYSA-N
XLogP2.95
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.95
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-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 46229347) is 1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N3CCOCC3)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is CAQFGELJFOQHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O5/c30-27(36)25-20-7-4-17-3-5-18(32-29(37)21-2-1-9-31-28(21)34-10-12-38-13-11-34)14-22(17)26(20)35(33-25)19-6-8-23-24(15-19)40-16-39-23/h1-3,5-6,8-9,14-15H,4,7,10-13,16H2,(H2,30,36)(H,32,37).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 2.95, 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-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 46229347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).