N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide

C22H26N6O2 — CID 92583869

IUPACN-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21
InChIInChI=1S/C22H26N6O2/c1-15-7-5-6-10-18(15)25-19(29)14-27-21-17(20-23-11-12-26(20)22(27)30)13-24-28(21)16-8-3-2-4-9-16/h2-4,8-9,13,15,18H,5-7,10-12,14H2,1H3,(H,25,29)/t15-,18+/m0/s1
InChIKeyLLTLDLPWDDXYAI-MAUKXSAKSA-N
MW406.49 g/mol
LogP2.57
Rot. Bonds4

About N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide

N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide (PubChem CID 92583869) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
PubChem CID92583869
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21
InChIInChI=1S/C22H26N6O2/c1-15-7-5-6-10-18(15)25-19(29)14-27-21-17(20-23-11-12-26(20)22(27)30)13-24-28(21)16-8-3-2-4-9-16/h2-4,8-9,13,15,18H,5-7,10-12,14H2,1H3,(H,25,29)/t15-,18+/m0/s1
InChIKeyLLTLDLPWDDXYAI-MAUKXSAKSA-N
XLogP2.57
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide with MolForge

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Related Compounds

8-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
CID 110219460
N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
CID 46952566
2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propan-2-ylacetamide
CID 92580126
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7544972
N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide
CID 95798822
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9272967
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8902763
N-[(1R,2R)-2-methylcyclohexyl]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 7894076
N-(2-methylcyclohexyl)-3-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882166
N-[(1R,2S)-2-methylcyclohexyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756880
N-[(2-methylcyclohexyl)carbamoyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 17450417

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide?
The IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide (CID 92583869) is N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide.
What is the SMILES notation for N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide?
The canonical SMILES for N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide is C[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21.
What is the InChIKey of N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide?
The InChIKey is LLTLDLPWDDXYAI-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15-7-5-6-10-18(15)25-19(29)14-27-21-17(20-23-11-12-26(20)22(27)30)13-24-28(21)16-8-3-2-4-9-16/h2-4,8-9,13,15,18H,5-7,10-12,14H2,1H3,(H,25,29)/t15-,18+/m0/s1.
What are the key properties of N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide?
N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide has a molecular weight of 406.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide is sourced from PubChem (CID 92583869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).