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

C16H25N3O2 — CID 149373398

IUPAC(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate
SMILESCCC(=O)OCC1C2CCc3nnn(C(C)C)c3CCC21
InChIInChI=1S/C16H25N3O2/c1-4-16(20)21-9-13-11-5-7-14-15(8-6-12(11)13)19(10(2)3)18-17-14/h10-13H,4-9H2,1-3H3
InChIKeyYKGLWXSWAHCZJM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.55
Rot. Bonds4

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

(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate (PubChem CID 149373398) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate.

Molecular Properties

Compound Name(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate
PubChem CID149373398
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate
SMILESCCC(=O)OCC1C2CCc3nnn(C(C)C)c3CCC21
InChIInChI=1S/C16H25N3O2/c1-4-16(20)21-9-13-11-5-7-14-15(8-6-12(11)13)19(10(2)3)18-17-14/h10-13H,4-9H2,1-3H3
InChIKeyYKGLWXSWAHCZJM-UHFFFAOYSA-N
XLogP2.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate?
The IUPAC name of (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate (CID 149373398) is (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate.
What is the SMILES notation for (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate?
The canonical SMILES for (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate is CCC(=O)OCC1C2CCc3nnn(C(C)C)c3CCC21.
What is the InChIKey of (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate?
The InChIKey is YKGLWXSWAHCZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-16(20)21-9-13-11-5-7-14-15(8-6-12(11)13)19(10(2)3)18-17-14/h10-13H,4-9H2,1-3H3.
What are the key properties of (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate?
(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate has a molecular weight of 291.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl propanoate is sourced from PubChem (CID 149373398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).