12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C22H25N7O2 — CID 118115833

IUPAC12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3cc(N[C@H]4CCCC[C@@H]4N)cnc32)cc1
InChIInChI=1S/C22H25N7O2/c1-31-16-8-6-14(7-9-16)12-28-20-17(21-25-13-26-29(21)22(28)30)10-15(11-24-20)27-19-5-3-2-4-18(19)23/h6-11,13,18-19,27H,2-5,12,23H2,1H3/t18-,19-/m0/s1
InChIKeyIQXGHTMTUMPVTA-OALUTQOASA-N
MW419.49 g/mol
LogP2.18
Rot. Bonds5

About 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 118115833) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID118115833
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3cc(N[C@H]4CCCC[C@@H]4N)cnc32)cc1
InChIInChI=1S/C22H25N7O2/c1-31-16-8-6-14(7-9-16)12-28-20-17(21-25-13-26-29(21)22(28)30)10-15(11-24-20)27-19-5-3-2-4-18(19)23/h6-11,13,18-19,27H,2-5,12,23H2,1H3/t18-,19-/m0/s1
InChIKeyIQXGHTMTUMPVTA-OALUTQOASA-N
XLogP2.18
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Related Compounds

12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115683
8-[(4-methoxyphenyl)methyl]-12-[methyl(oxan-4-yl)amino]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118135069
12-[(2,5-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706258
12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 161128565
8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115316
11-(aminomethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 138659664
[2,2,2-trifluoro-1-[8-[(4-methoxyphenyl)methyl]-7-oxo-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]ethyl] methanesulfonate
CID 118115349
11-(1,3-dihydroisoindol-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157422017
11-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157053027
5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 44565681
8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 72707060
11-[[(2,2-dimethyloxan-4-yl)-ethylamino]methyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118692758

Frequently Asked Questions

What is the IUPAC name of 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 118115833) is 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3cc(N[C@H]4CCCC[C@@H]4N)cnc32)cc1.
What is the InChIKey of 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is IQXGHTMTUMPVTA-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N7O2/c1-31-16-8-6-14(7-9-16)12-28-20-17(21-25-13-26-29(21)22(28)30)10-15(11-24-20)27-19-5-3-2-4-18(19)23/h6-11,13,18-19,27H,2-5,12,23H2,1H3/t18-,19-/m0/s1.
What are the key properties of 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 419.49 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 118115833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).