methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate

C30H50N2O4 — CID 67614391

IUPACmethyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate
SMILESCCCCCCCC(=O)NC(C(=O)OC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50N2O4/c1-6-7-8-9-10-11-25(33)31-27(28(35)36-5)23-14-13-21-20-12-15-24-30(3,19-17-26(34)32(24)4)22(20)16-18-29(21,23)2/h20-24,27H,6-19H2,1-5H3,(H,31,33)/t20-,21-,22-,23+,24+,27?,29-,30+/m0/s1
InChIKeyOVVAUIDSYRXXHU-AJLOWSPWSA-N
MW502.74 g/mol
LogP5.48
Rot. Bonds9

About methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate

methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate (PubChem CID 67614391) has the molecular formula C30H50N2O4 and a molecular weight of 502.74 g/mol. Its IUPAC name is methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate
PubChem CID67614391
Molecular FormulaC30H50N2O4
Molecular Weight502.74 g/mol
Exact Mass502.38
IUPAC Namemethyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate
SMILESCCCCCCCC(=O)NC(C(=O)OC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50N2O4/c1-6-7-8-9-10-11-25(33)31-27(28(35)36-5)23-14-13-21-20-12-15-24-30(3,19-17-26(34)32(24)4)22(20)16-18-29(21,23)2/h20-24,27H,6-19H2,1-5H3,(H,31,33)/t20-,21-,22-,23+,24+,27?,29-,30+/m0/s1
InChIKeyOVVAUIDSYRXXHU-AJLOWSPWSA-N
XLogP5.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate?
The IUPAC name of methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate (CID 67614391) is methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate.
What is the SMILES notation for methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate?
The canonical SMILES for methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate is CCCCCCCC(=O)NC(C(=O)OC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate?
The InChIKey is OVVAUIDSYRXXHU-AJLOWSPWSA-N. The full InChI is InChI=1S/C30H50N2O4/c1-6-7-8-9-10-11-25(33)31-27(28(35)36-5)23-14-13-21-20-12-15-24-30(3,19-17-26(34)32(24)4)22(20)16-18-29(21,23)2/h20-24,27H,6-19H2,1-5H3,(H,31,33)/t20-,21-,22-,23+,24+,27?,29-,30+/m0/s1.
What are the key properties of methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate?
methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate has a molecular weight of 502.74 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate is sourced from PubChem (CID 67614391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).