N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C32H57N7O7Si2 — CID 164710676

IUPACN-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@]34CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@@H]2ON(CCCN(C)C)C4)c(=O)[nH]1
InChIInChI=1S/C32H57N7O7Si2/c1-19(2)28(40)35-31-34-27-24(29(41)36-31)33-18-39(27)30-25-26-32(43-30,16-38(44-25)15-13-14-37(11)12)17-42-47(20(3)4,21(5)6)46-48(45-26,22(7)8)23(9)10/h18-23,25-26,30H,13-17H2,1-12H3,(H2,34,35,36,40,41)/t25-,26?,30+,32+/m0/s1
InChIKeyIFJZMWSBZHHRAE-QPCCEMJCSA-N
MW708.02 g/mol
LogP4.51
Rot. Bonds11

About N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 164710676) has the molecular formula C32H57N7O7Si2 and a molecular weight of 708.02 g/mol. Its IUPAC name is N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID164710676
Molecular FormulaC32H57N7O7Si2
Molecular Weight708.02 g/mol
Exact Mass707.39
IUPAC NameN-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@]34CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@@H]2ON(CCCN(C)C)C4)c(=O)[nH]1
InChIInChI=1S/C32H57N7O7Si2/c1-19(2)28(40)35-31-34-27-24(29(41)36-31)33-18-39(27)30-25-26-32(43-30,16-38(44-25)15-13-14-37(11)12)17-42-47(20(3)4,21(5)6)46-48(45-26,22(7)8)23(9)10/h18-23,25-26,30H,13-17H2,1-12H3,(H2,34,35,36,40,41)/t25-,26?,30+,32+/m0/s1
InChIKeyIFJZMWSBZHHRAE-QPCCEMJCSA-N
XLogP4.51
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.02
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

9-[(1R,8R,14R)-11-methyl-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]purin-6-amine
CID 66805064
N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-7H-purin-3-ium-6-yl]benzamide
CID 164710665
N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167547603
N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide
CID 21457220
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137132549
N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide
CID 136898656
[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 136987342
N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137315150
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one
CID 136880809
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 164710676) is N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@]34CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@@H]2ON(CCCN(C)C)C4)c(=O)[nH]1.
What is the InChIKey of N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is IFJZMWSBZHHRAE-QPCCEMJCSA-N. The full InChI is InChI=1S/C32H57N7O7Si2/c1-19(2)28(40)35-31-34-27-24(29(41)36-31)33-18-39(27)30-25-26-32(43-30,16-38(44-25)15-13-14-37(11)12)17-42-47(20(3)4,21(5)6)46-48(45-26,22(7)8)23(9)10/h18-23,25-26,30H,13-17H2,1-12H3,(H2,34,35,36,40,41)/t25-,26?,30+,32+/m0/s1.
What are the key properties of N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 708.02 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 164710676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).