[(4R,5R,6S)-12-hexan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-propylhexanoate

C25H43N3O2 — CID 166809406

IUPAC[(4R,5R,6S)-12-hexan-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)OC[C@@H]1[C@@H]2CCc3c(nnn3C(CC)CCC)CC[C@@H]21
InChIInChI=1S/C25H43N3O2/c1-5-9-12-18(10-6-2)25(29)30-17-22-20-13-15-23-24(16-14-21(20)22)28(27-26-23)19(8-4)11-7-3/h18-22H,5-17H2,1-4H3/t18?,19?,20-,21+,22-/m0/s1
InChIKeyKPRBRADJMQWBJH-ZHMMRPBMSA-N
MW417.64 g/mol
LogP5.92
Rot. Bonds12

About [(4R,5R,6S)-12-hexan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-propylhexanoate

[(4R,5R,6S)-12-hexan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-propylhexanoate (PubChem CID 166809406) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is [(4R,5R,6S)-12-hexan-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[(4R,5R,6S)-12-hexan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-propylhexanoate
PubChem CID166809406
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Name[(4R,5R,6S)-12-hexan-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)OC[C@@H]1[C@@H]2CCc3c(nnn3C(CC)CCC)CC[C@@H]21
InChIInChI=1S/C25H43N3O2/c1-5-9-12-18(10-6-2)25(29)30-17-22-20-13-15-23-24(16-14-21(20)22)28(27-26-23)19(8-4)11-7-3/h18-22H,5-17H2,1-4H3/t18?,19?,20-,21+,22-/m0/s1
InChIKeyKPRBRADJMQWBJH-ZHMMRPBMSA-N
XLogP5.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,5R,6S)-12-hexan-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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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-12-hexan-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 [(4R,5R,6S)-12-hexan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-propylhexanoate (CID 166809406) is [(4R,5R,6S)-12-hexan-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 [(4R,5R,6S)-12-hexan-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 [(4R,5R,6S)-12-hexan-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)OC[C@@H]1[C@@H]2CCc3c(nnn3C(CC)CCC)CC[C@@H]21.
What is the InChIKey of [(4R,5R,6S)-12-hexan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-propylhexanoate?
The InChIKey is KPRBRADJMQWBJH-ZHMMRPBMSA-N. The full InChI is InChI=1S/C25H43N3O2/c1-5-9-12-18(10-6-2)25(29)30-17-22-20-13-15-23-24(16-14-21(20)22)28(27-26-23)19(8-4)11-7-3/h18-22H,5-17H2,1-4H3/t18?,19?,20-,21+,22-/m0/s1.
What are the key properties of [(4R,5R,6S)-12-hexan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-propylhexanoate?
[(4R,5R,6S)-12-hexan-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 417.64 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-12-hexan-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 166809406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).