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

C18H29N3O2 — CID 161490127

IUPAC[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21
InChIInChI=1S/C18H29N3O2/c1-11(2)9-18(22)23-10-15-13-5-7-16-17(8-6-14(13)15)21(12(3)4)20-19-16/h11-15H,5-10H2,1-4H3/t13-,14+,15-/m0/s1
InChIKeyRPSSMIMKMAVLLL-ZNMIVQPWSA-N
MW319.45 g/mol
LogP3.19
Rot. Bonds5

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

[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate (PubChem CID 161490127) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
PubChem CID161490127
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21
InChIInChI=1S/C18H29N3O2/c1-11(2)9-18(22)23-10-15-13-5-7-16-17(8-6-14(13)15)21(12(3)4)20-19-16/h11-15H,5-10H2,1-4H3/t13-,14+,15-/m0/s1
InChIKeyRPSSMIMKMAVLLL-ZNMIVQPWSA-N
XLogP3.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate with MolForge

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Related Compounds

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
[(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
[(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
(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134572748
(6R)-5-methyl-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 155459933
5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 166730135
(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 167034960
(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate
CID 142348732
(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
[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate
CID 155140089
1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol
CID 166809412

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate?
The IUPAC name of [(4R,5R,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 161490127) is [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21.
What is the InChIKey of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate?
The InChIKey is RPSSMIMKMAVLLL-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-11(2)9-18(22)23-10-15-13-5-7-16-17(8-6-14(13)15)21(12(3)4)20-19-16/h11-15H,5-10H2,1-4H3/t13-,14+,15-/m0/s1.
What are the key properties of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate?
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate has a molecular weight of 319.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 161490127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).