1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione

C19H25N5O7 — CID 122205302

IUPAC1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(Cn3ccc(=O)[nH]c3=O)nn1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H25N5O7/c1-18(2)28-13-11(27-16-15(14(13)29-18)30-19(3,4)31-16)9-24-8-10(21-22-24)7-23-6-5-12(25)20-17(23)26/h5-6,8,11,13-16H,7,9H2,1-4H3,(H,20,25,26)/t11-,13+,14+,15-,16-/m1/s1
InChIKeyPCZSLPARSSCODR-DZQJYWQESA-N
MW435.44 g/mol
LogP-0.43
Rot. Bonds4

About 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione

1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione (PubChem CID 122205302) has the molecular formula C19H25N5O7 and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
PubChem CID122205302
Molecular FormulaC19H25N5O7
Molecular Weight435.44 g/mol
Exact Mass435.18
IUPAC Name1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(Cn3ccc(=O)[nH]c3=O)nn1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H25N5O7/c1-18(2)28-13-11(27-16-15(14(13)29-18)30-19(3,4)31-16)9-24-8-10(21-22-24)7-23-6-5-12(25)20-17(23)26/h5-6,8,11,13-16H,7,9H2,1-4H3,(H,20,25,26)/t11-,13+,14+,15-,16-/m1/s1
InChIKeyPCZSLPARSSCODR-DZQJYWQESA-N
XLogP-0.43
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione (CID 122205302) is 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione is CC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(Cn3ccc(=O)[nH]c3=O)nn1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is PCZSLPARSSCODR-DZQJYWQESA-N. The full InChI is InChI=1S/C19H25N5O7/c1-18(2)28-13-11(27-16-15(14(13)29-18)30-19(3,4)31-16)9-24-8-10(21-22-24)7-23-6-5-12(25)20-17(23)26/h5-6,8,11,13-16H,7,9H2,1-4H3,(H,20,25,26)/t11-,13+,14+,15-,16-/m1/s1.
What are the key properties of 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 435.44 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 122205302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).