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

C30H29Cl3N6O5 — CID 134135800

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

1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride (PubChem CID 134135800) has the molecular formula C30H29Cl3N6O5 and a molecular weight of 659.96 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride
• PubChem CID: 134135800
• Molecular Formula: C30H29Cl3N6O5
• Molecular Weight: 659.96 g/mol
• Exact Mass: 658.13
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride
• SMILES: Cl.Cl.NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3nc(CN4CCOCC4)ccc3Cl)cc1-2
• InChI: InChI=1S/C30H27ClN6O5.2ClH/c31-23-7-4-19(15-36-9-11-40-12-10-36)33-27(23)30(39)34-18-3-1-17-2-6-21-26(29(32)38)35-37(28(21)22(17)13-18)20-5-8-24-25(14-20)42-16-41-24;;/h1,3-5,7-8,13-14H,2,6,9-12,15-16H2,(H2,32,38)(H,34,39);2*1H
• InChIKey: YGNYGOJXRIXOLL-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.96
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride (CID 134135800) is 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride is Cl.Cl.NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3nc(CN4CCOCC4)ccc3Cl)cc1-2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride?

The InChIKey is YGNYGOJXRIXOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O5.2ClH/c31-23-7-4-19(15-36-9-11-40-12-10-36)33-27(23)30(39)34-18-3-1-17-2-6-21-26(29(32)38)35-37(28(21)22(17)13-18)20-5-8-24-25(14-20)42-16-41-24;;/h1,3-5,7-8,13-14H,2,6,9-12,15-16H2,(H2,32,38)(H,34,39);2*1H.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride?

1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride has a molecular weight of 659.96 g/mol, XLogP of 4.44, 6 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-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 134135800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).