2-methylpropyl 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]carbamate

C22H28N6O2 — CID 142379872

IUPAC2-methylpropyl 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]carbamate
SMILESCC(C)COC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C22H28N6O2/c1-14(2)13-30-22(29)26-12-19-27-18-11-25-21-17(8-10-24-21)20(18)28(19)16-5-3-15(4-6-16)7-9-23/h8,10-11,14-16H,3-7,12-13H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyMZCOAQMSTACYQQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.44
Rot. Bonds6

About 2-methylpropyl 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]carbamate

2-methylpropyl 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]carbamate (PubChem CID 142379872) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-methylpropyl 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]carbamate.

Molecular Properties

Compound Name2-methylpropyl 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]carbamate
PubChem CID142379872
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-methylpropyl 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]carbamate
SMILESCC(C)COC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C22H28N6O2/c1-14(2)13-30-22(29)26-12-19-27-18-11-25-21-17(8-10-24-21)20(18)28(19)16-5-3-15(4-6-16)7-9-23/h8,10-11,14-16H,3-7,12-13H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyMZCOAQMSTACYQQ-UHFFFAOYSA-N
XLogP4.44
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 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]carbamate?
The IUPAC name of 2-methylpropyl 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]carbamate (CID 142379872) is 2-methylpropyl 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]carbamate.
What is the SMILES notation for 2-methylpropyl 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]carbamate?
The canonical SMILES for 2-methylpropyl 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]carbamate is CC(C)COC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1.
What is the InChIKey of 2-methylpropyl 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]carbamate?
The InChIKey is MZCOAQMSTACYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14(2)13-30-22(29)26-12-19-27-18-11-25-21-17(8-10-24-21)20(18)28(19)16-5-3-15(4-6-16)7-9-23/h8,10-11,14-16H,3-7,12-13H2,1-2H3,(H,24,25)(H,26,29).
What are the key properties of 2-methylpropyl 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]carbamate?
2-methylpropyl 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]carbamate has a molecular weight of 408.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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]carbamate is sourced from PubChem (CID 142379872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).