1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone

C30H51N3O — CID 127048851

IUPAC1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2[C@@H](C[C@@H]3CC[C@@H]4[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6N(C)C5)C[C@@H]4N3)C[C@H](C)C[C@@H]21
InChIInChI=1S/C30H51N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-31H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+/m1/s1
InChIKeyVDFRKVDBZHAYRF-HVFGFDBQSA-N
MW469.76 g/mol
LogP5.17
Rot. Bonds2

About 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone

1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone (PubChem CID 127048851) has the molecular formula C30H51N3O and a molecular weight of 469.76 g/mol. Its IUPAC name is 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
PubChem CID127048851
Molecular FormulaC30H51N3O
Molecular Weight469.76 g/mol
Exact Mass469.40
IUPAC Name1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2[C@@H](C[C@@H]3CC[C@@H]4[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6N(C)C5)C[C@@H]4N3)C[C@H](C)C[C@@H]21
InChIInChI=1S/C30H51N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-31H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+/m1/s1
InChIKeyVDFRKVDBZHAYRF-HVFGFDBQSA-N
XLogP5.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.76
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone (CID 127048851) is 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCC[C@@H]2[C@@H](C[C@@H]3CC[C@@H]4[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6N(C)C5)C[C@@H]4N3)C[C@H](C)C[C@@H]21.
What is the InChIKey of 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone?
The InChIKey is VDFRKVDBZHAYRF-HVFGFDBQSA-N. The full InChI is InChI=1S/C30H51N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-31H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+/m1/s1.
What are the key properties of 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone?
1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone has a molecular weight of 469.76 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,5R,7S,8aS)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 127048851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).