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

C24H33N7O2 — CID 175218845

IUPAC5-(cyclohexylamino)-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(NC3CCCCC3)n1)CN1CCCCC1C2
InChIInChI=1S/C24H33N7O2/c1-33-20-13-15-11-18-9-5-6-10-31(18)14-16(15)12-19(20)27-24-28-23(21(22(25)32)29-30-24)26-17-7-3-2-4-8-17/h12-13,17-18H,2-11,14H2,1H3,(H2,25,32)(H2,26,27,28,30)
InChIKeyBDGCYUPFWUDKOJ-UHFFFAOYSA-N
MW451.58 g/mol
LogP3.38
Rot. Bonds6

About 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

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 (PubChem CID 175218845) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(cyclohexylamino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID175218845
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name5-(cyclohexylamino)-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(NC3CCCCC3)n1)CN1CCCCC1C2
InChIInChI=1S/C24H33N7O2/c1-33-20-13-15-11-18-9-5-6-10-31(18)14-16(15)12-19(20)27-24-28-23(21(22(25)32)29-30-24)26-17-7-3-2-4-8-17/h12-13,17-18H,2-11,14H2,1H3,(H2,25,32)(H2,26,27,28,30)
InChIKeyBDGCYUPFWUDKOJ-UHFFFAOYSA-N
XLogP3.38
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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-[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
3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492
4-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291198
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-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 175722224
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 163291420
5-(cyclobutylamino)-3-(4-pyrrolidin-1-ylanilino)-1,2,4-triazine-6-carboxamide
CID 76902551
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
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-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218999
N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;2,2,2-trifluoroacetic acid
CID 174213536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1nnc(C(N)=O)c(NC3CCCCC3)n1)CN1CCCCC1C2.
What is the InChIKey of 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?
The InChIKey is BDGCYUPFWUDKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-33-20-13-15-11-18-9-5-6-10-31(18)14-16(15)12-19(20)27-24-28-23(21(22(25)32)29-30-24)26-17-7-3-2-4-8-17/h12-13,17-18H,2-11,14H2,1H3,(H2,25,32)(H2,26,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 451.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175218845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).