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

C27H32N8O3 — CID 175219029

IUPAC5-[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
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccc(C(=O)N(C)C)cc3)n1)CN1CCCCC1C2
InChIInChI=1S/C27H32N8O3/c1-34(2)26(37)16-7-9-19(10-8-16)29-25-23(24(28)36)32-33-27(31-25)30-21-13-18-15-35-11-5-4-6-20(35)12-17(18)14-22(21)38-3/h7-10,13-14,20H,4-6,11-12,15H2,1-3H3,(H2,28,36)(H2,29,30,31,33)
InChIKeyAEMUPBFUAHKTPY-UHFFFAOYSA-N
MW516.61 g/mol
LogP3.08
Rot. Bonds7

About 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

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 (PubChem CID 175219029) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID175219029
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Name5-[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
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccc(C(=O)N(C)C)cc3)n1)CN1CCCCC1C2
InChIInChI=1S/C27H32N8O3/c1-34(2)26(37)16-7-9-19(10-8-16)29-25-23(24(28)36)32-33-27(31-25)30-21-13-18-15-35-11-5-4-6-20(35)12-17(18)14-22(21)38-3/h7-10,13-14,20H,4-6,11-12,15H2,1-3H3,(H2,28,36)(H2,29,30,31,33)
InChIKeyAEMUPBFUAHKTPY-UHFFFAOYSA-N
XLogP3.08
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492
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-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218999
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
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-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118115397
tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate
CID 118115017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccc(C(=O)N(C)C)cc3)n1)CN1CCCCC1C2.
What is the InChIKey of 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?
The InChIKey is AEMUPBFUAHKTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-34(2)26(37)16-7-9-19(10-8-16)29-25-23(24(28)36)32-33-27(31-25)30-21-13-18-15-35-11-5-4-6-20(35)12-17(18)14-22(21)38-3/h7-10,13-14,20H,4-6,11-12,15H2,1-3H3,(H2,28,36)(H2,29,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 516.61 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175219029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).