[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate

C17H27N3O2 — CID 140948342

IUPAC[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12
InChIInChI=1S/C17H27N3O2/c1-10(2)17(21)22-9-14-12-5-7-15-16(8-6-13(12)14)20(11(3)4)19-18-15/h10-14H,5-9H2,1-4H3/t12-,13+,14?/m0/s1
InChIKeyVJUWIAMLSDIHKV-WLDKUNSKSA-N
MW305.42 g/mol
LogP2.80
Rot. Bonds4

About [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate

[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate (PubChem CID 140948342) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate
PubChem CID140948342
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12
InChIInChI=1S/C17H27N3O2/c1-10(2)17(21)22-9-14-12-5-7-15-16(8-6-13(12)14)20(11(3)4)19-18-15/h10-14H,5-9H2,1-4H3/t12-,13+,14?/m0/s1
InChIKeyVJUWIAMLSDIHKV-WLDKUNSKSA-N
XLogP2.80
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate?
The IUPAC name of [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate (CID 140948342) is [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12.
What is the InChIKey of [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate?
The InChIKey is VJUWIAMLSDIHKV-WLDKUNSKSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-10(2)17(21)22-9-14-12-5-7-15-16(8-6-13(12)14)20(11(3)4)19-18-15/h10-14H,5-9H2,1-4H3/t12-,13+,14?/m0/s1.
What are the key properties of [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate?
[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate has a molecular weight of 305.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 140948342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).