1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C27H19N5O4 — CID 22291883

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)cc1
InChIInChI=1S/C27H19N5O4/c28-13-15-1-3-17(4-2-15)27(34)30-18-7-5-16-6-9-20-24(26(29)33)31-32(25(20)21(16)11-18)19-8-10-22-23(12-19)36-14-35-22/h1-5,7-8,10-12H,6,9,14H2,(H2,29,33)(H,30,34)
InChIKeyNPPJCMNVYIHRBE-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.59
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291883) has the molecular formula C27H19N5O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291883
Molecular FormulaC27H19N5O4
Molecular Weight477.48 g/mol
Exact Mass477.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)cc1
InChIInChI=1S/C27H19N5O4/c28-13-15-1-3-17(4-2-15)27(34)30-18-7-5-16-6-9-20-24(26(29)33)31-32(25(20)21(16)11-18)19-8-10-22-23(12-19)36-14-35-22/h1-5,7-8,10-12H,6,9,14H2,(H2,29,33)(H,30,34)
InChIKeyNPPJCMNVYIHRBE-UHFFFAOYSA-N
XLogP3.59
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291883) is 1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is N#Cc1ccc(C(=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-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is NPPJCMNVYIHRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O4/c28-13-15-1-3-17(4-2-15)27(34)30-18-7-5-16-6-9-20-24(26(29)33)31-32(25(20)21(16)11-18)19-8-10-22-23(12-19)36-14-35-22/h1-5,7-8,10-12H,6,9,14H2,(H2,29,33)(H,30,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 477.48 g/mol, XLogP of 3.59, 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-[(4-cyanobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).