2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide

C23H30N6O2 — CID 135142973

IUPAC2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
SMILESCc1c[nH]c2ncc3nc(CC(=O)NCC(C)(C)O)n(C4CCC(CC#N)CC4)c3c12
InChIInChI=1S/C23H30N6O2/c1-14-11-25-22-20(14)21-17(12-26-22)28-18(10-19(30)27-13-23(2,3)31)29(21)16-6-4-15(5-7-16)8-9-24/h11-12,15-16,31H,4-8,10,13H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyQWZMVUOPNOHIAC-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.30
Rot. Bonds6

About 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide

2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide (PubChem CID 135142973) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
PubChem CID135142973
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
SMILESCc1c[nH]c2ncc3nc(CC(=O)NCC(C)(C)O)n(C4CCC(CC#N)CC4)c3c12
InChIInChI=1S/C23H30N6O2/c1-14-11-25-22-20(14)21-17(12-26-22)28-18(10-19(30)27-13-23(2,3)31)29(21)16-6-4-15(5-7-16)8-9-24/h11-12,15-16,31H,4-8,10,13H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyQWZMVUOPNOHIAC-UHFFFAOYSA-N
XLogP3.30
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide with MolForge

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Related Compounds

2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 135143164
N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 163800455
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 135142637
2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142705
2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide
CID 134611559
2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide
CID 167174839
N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]ethanesulfonamide
CID 163926356
N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide
CID 175972297
2-[4-[4-(4-hydroxypiperidine-1-carbonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135143024
2-[4-[7-ethenyl-2-(hydroxymethyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]acetonitrile
CID 138714051
2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146193363
2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142447

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide?
The IUPAC name of 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide (CID 135142973) is 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide.
What is the SMILES notation for 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide?
The canonical SMILES for 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide is Cc1c[nH]c2ncc3nc(CC(=O)NCC(C)(C)O)n(C4CCC(CC#N)CC4)c3c12.
What is the InChIKey of 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide?
The InChIKey is QWZMVUOPNOHIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-14-11-25-22-20(14)21-17(12-26-22)28-18(10-19(30)27-13-23(2,3)31)29(21)16-6-4-15(5-7-16)8-9-24/h11-12,15-16,31H,4-8,10,13H2,1-3H3,(H,25,26)(H,27,30).
What are the key properties of 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide?
2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide has a molecular weight of 422.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide is sourced from PubChem (CID 135142973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).