5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide

C25H26N8O2 — CID 175220780

IUPAC5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C#N)n1)CN1CCCCC1C2
InChIInChI=1S/C25H26N8O2/c1-35-21-12-16-10-18-7-4-5-9-33(18)14-17(16)11-20(21)29-25-30-24(22(23(27)34)31-32-25)28-19-8-3-2-6-15(19)13-26/h2-3,6,8,11-12,18H,4-5,7,9-10,14H2,1H3,(H2,27,34)(H2,28,29,30,32)
InChIKeyBZNUDMPMIBAYLS-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.25
Rot. Bonds6

About 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide

5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175220780) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID175220780
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C#N)n1)CN1CCCCC1C2
InChIInChI=1S/C25H26N8O2/c1-35-21-12-16-10-18-7-4-5-9-33(18)14-17(16)11-20(21)29-25-30-24(22(23(27)34)31-32-25)28-19-8-3-2-6-15(19)13-26/h2-3,6,8,11-12,18H,4-5,7,9-10,14H2,1H3,(H2,27,34)(H2,28,29,30,32)
InChIKeyBZNUDMPMIBAYLS-UHFFFAOYSA-N
XLogP3.25
TPSA142.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

5-[4-(dimethylcarbamoyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175219029
5-(cyclohexylamino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218845
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 175722224
5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218726
3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492
5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175220687
3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide
CID 175370241
5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
CID 175722274
5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218999
3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
CID 175220121
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
CID 175722310
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175220780) is 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C#N)n1)CN1CCCCC1C2.
What is the InChIKey of 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is BZNUDMPMIBAYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-35-21-12-16-10-18-7-4-5-9-33(18)14-17(16)11-20(21)29-25-30-24(22(23(27)34)31-32-25)28-19-8-3-2-6-15(19)13-26/h2-3,6,8,11-12,18H,4-5,7,9-10,14H2,1H3,(H2,27,34)(H2,28,29,30,32).
What are the key properties of 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175220780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).