(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate

C26H45N3O2 — CID 166809417

IUPAC(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate
SMILESCCCCC(CCC)C(=O)OCC1C2CCc3nnn(C(CC)CCCC)c3CCC21
InChIInChI=1S/C26H45N3O2/c1-5-9-12-19(11-7-3)26(30)31-18-23-21-14-16-24-25(17-15-22(21)23)29(28-27-24)20(8-4)13-10-6-2/h19-23H,5-18H2,1-4H3
InChIKeyUUCNIVMOFZNLAY-UHFFFAOYSA-N
MW431.67 g/mol
LogP6.31
Rot. Bonds13

About (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate

(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate (PubChem CID 166809417) has the molecular formula C26H45N3O2 and a molecular weight of 431.67 g/mol. Its IUPAC name is (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate.

Molecular Properties

Compound Name(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate
PubChem CID166809417
Molecular FormulaC26H45N3O2
Molecular Weight431.67 g/mol
Exact Mass431.35
IUPAC Name(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate
SMILESCCCCC(CCC)C(=O)OCC1C2CCc3nnn(C(CC)CCCC)c3CCC21
InChIInChI=1S/C26H45N3O2/c1-5-9-12-19(11-7-3)26(30)31-18-23-21-14-16-24-25(17-15-22(21)23)29(28-27-24)20(8-4)13-10-6-2/h19-23H,5-18H2,1-4H3
InChIKeyUUCNIVMOFZNLAY-UHFFFAOYSA-N
XLogP6.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate with MolForge

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Related Compounds

[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate
CID 166809508
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate
CID 166809490
[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate
CID 166809514
1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol
CID 166809412
1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 163991599
[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 163538612
[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
CID 126546233
3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one
CID 166809450
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate
CID 170376538
[(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate
CID 118944132
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid
CID 158445576

Frequently Asked Questions

What is the IUPAC name of (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate?
The IUPAC name of (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate (CID 166809417) is (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate.
What is the SMILES notation for (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate?
The canonical SMILES for (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate is CCCCC(CCC)C(=O)OCC1C2CCc3nnn(C(CC)CCCC)c3CCC21.
What is the InChIKey of (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate?
The InChIKey is UUCNIVMOFZNLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O2/c1-5-9-12-19(11-7-3)26(30)31-18-23-21-14-16-24-25(17-15-22(21)23)29(28-27-24)20(8-4)13-10-6-2/h19-23H,5-18H2,1-4H3.
What are the key properties of (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate?
(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate has a molecular weight of 431.67 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate is sourced from PubChem (CID 166809417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).