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

C33H28N6O5 — CID 22291608

IUPAC1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1ccc(CNc2ncccc2C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)cc1
InChIInChI=1S/C33H28N6O5/c1-42-23-10-4-19(5-11-23)17-36-32-25(3-2-14-35-32)33(41)37-21-8-6-20-7-12-24-29(31(34)40)38-39(30(24)26(20)15-21)22-9-13-27-28(16-22)44-18-43-27/h2-6,8-11,13-16H,7,12,17-18H2,1H3,(H2,34,40)(H,35,36)(H,37,41)
InChIKeyWCVHGWSZLPWZBF-UHFFFAOYSA-N
MW588.62 g/mol
LogP4.73
Rot. Bonds8

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

1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291608) has the molecular formula C33H28N6O5 and a molecular weight of 588.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291608
Molecular FormulaC33H28N6O5
Molecular Weight588.62 g/mol
Exact Mass588.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1ccc(CNc2ncccc2C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)cc1
InChIInChI=1S/C33H28N6O5/c1-42-23-10-4-19(5-11-23)17-36-32-25(3-2-14-35-32)33(41)37-21-8-6-20-7-12-24-29(31(34)40)38-39(30(24)26(20)15-21)22-9-13-27-28(16-22)44-18-43-27/h2-6,8-11,13-16H,7,12,17-18H2,1H3,(H2,34,40)(H,35,36)(H,37,41)
InChIKeyWCVHGWSZLPWZBF-UHFFFAOYSA-N
XLogP4.73
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 54.73
H-Bond Donors ≤ 53
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-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291608) is 1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is COc1ccc(CNc2ncccc2C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is WCVHGWSZLPWZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O5/c1-42-23-10-4-19(5-11-23)17-36-32-25(3-2-14-35-32)33(41)37-21-8-6-20-7-12-24-29(31(34)40)38-39(30(24)26(20)15-21)22-9-13-27-28(16-22)44-18-43-27/h2-6,8-11,13-16H,7,12,17-18H2,1H3,(H2,34,40)(H,35,36)(H,37,41).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[[2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 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-[(4-methoxyphenyl)methylamino]pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).