1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C25H27N5O4 — CID 18438730

IUPAC1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCC(C)(C)NCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C25H27N5O4/c1-25(2,3)27-12-21(31)28-15-6-4-14-5-8-17-22(24(26)32)29-30(23(17)18(14)10-15)16-7-9-19-20(11-16)34-13-33-19/h4,6-7,9-11,27H,5,8,12-13H2,1-3H3,(H2,26,32)(H,28,31)
InChIKeyQCFXDIRFLMPPGC-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.79
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 18438730) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID18438730
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCC(C)(C)NCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C25H27N5O4/c1-25(2,3)27-12-21(31)28-15-6-4-14-5-8-17-22(24(26)32)29-30(23(17)18(14)10-15)16-7-9-19-20(11-16)34-13-33-19/h4,6-7,9-11,27H,5,8,12-13H2,1-3H3,(H2,26,32)(H,28,31)
InChIKeyQCFXDIRFLMPPGC-UHFFFAOYSA-N
XLogP2.79
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 18438730) is 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CC(C)(C)NCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is QCFXDIRFLMPPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-25(2,3)27-12-21(31)28-15-6-4-14-5-8-17-22(24(26)32)29-30(23(17)18(14)10-15)16-7-9-19-20(11-16)34-13-33-19/h4,6-7,9-11,27H,5,8,12-13H2,1-3H3,(H2,26,32)(H,28,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[[2-(tert-butylamino)acetyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 18438730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).