(4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

C18H31N3O — CID 118284563

IUPAC(4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCC(C)(C)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)(C)C)CC[C@@H]21
InChIInChI=1S/C18H31N3O/c1-17(2,3)21-16-10-8-13-12(7-9-15(16)19-20-21)14(13)11-22-18(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13+,14-/m0/s1
InChIKeySSOQMWKSFYGENC-MJBXVCDLSA-N
MW305.47 g/mol
LogP3.59
Rot. Bonds2

About (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

(4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 118284563) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

Compound Name(4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
PubChem CID118284563
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCC(C)(C)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)(C)C)CC[C@@H]21
InChIInChI=1S/C18H31N3O/c1-17(2,3)21-16-10-8-13-12(7-9-15(16)19-20-21)14(13)11-22-18(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13+,14-/m0/s1
InChIKeySSOQMWKSFYGENC-MJBXVCDLSA-N
XLogP3.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The IUPAC name of (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 118284563) is (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.
What is the SMILES notation for (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The canonical SMILES for (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is CC(C)(C)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)(C)C)CC[C@@H]21.
What is the InChIKey of (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The InChIKey is SSOQMWKSFYGENC-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H31N3O/c1-17(2,3)21-16-10-8-13-12(7-9-15(16)19-20-21)14(13)11-22-18(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13+,14-/m0/s1.
What are the key properties of (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
(4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 305.47 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-12-tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 118284563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).