1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione

C25H41N3O7Si2 — CID 174097838

IUPAC1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@H]1NOC2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@]31O[C@H]2n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C25H41N3O7Si2/c1-11-19-25-13-31-36(14(2)3,15(4)5)35-37(16(6)7,17(8)9)34-21(25)20(33-27-19)23(32-25)28-12-18(10)22(29)26-24(28)30/h1,12,14-17,19-21,23,27H,13H2,2-10H3,(H,26,29,30)/t19-,20?,21?,23-,25+/m1/s1
InChIKeyRULVDDYCZDETDS-VPPSPBCXSA-N
MW551.79 g/mol
LogP2.97
Rot. Bonds5

About 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione

1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174097838) has the molecular formula C25H41N3O7Si2 and a molecular weight of 551.79 g/mol. Its IUPAC name is 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione
PubChem CID174097838
Molecular FormulaC25H41N3O7Si2
Molecular Weight551.79 g/mol
Exact Mass551.25
IUPAC Name1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@H]1NOC2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@]31O[C@H]2n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C25H41N3O7Si2/c1-11-19-25-13-31-36(14(2)3,15(4)5)35-37(16(6)7,17(8)9)34-21(25)20(33-27-19)23(32-25)28-12-18(10)22(29)26-24(28)30/h1,12,14-17,19-21,23,27H,13H2,2-10H3,(H,26,29,30)/t19-,20?,21?,23-,25+/m1/s1
InChIKeyRULVDDYCZDETDS-VPPSPBCXSA-N
XLogP2.97
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.79
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

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1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
CID 11409709
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CID 174071290

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione (CID 174097838) is 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione is C#C[C@H]1NOC2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@]31O[C@H]2n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RULVDDYCZDETDS-VPPSPBCXSA-N. The full InChI is InChI=1S/C25H41N3O7Si2/c1-11-19-25-13-31-36(14(2)3,15(4)5)35-37(16(6)7,17(8)9)34-21(25)20(33-27-19)23(32-25)28-12-18(10)22(29)26-24(28)30/h1,12,14-17,19-21,23,27H,13H2,2-10H3,(H,26,29,30)/t19-,20?,21?,23-,25+/m1/s1.
What are the key properties of 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione?
1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 551.79 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174097838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).