ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

C22H23NO3 — CID 53301261

IUPACethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C(C)C)C(=O)c1ccccc12
InChIInChI=1S/C22H23NO3/c1-4-26-21(25)22-13-15-9-5-6-10-16(15)19(22)23(14(2)3)20(24)17-11-7-8-12-18(17)22/h5-12,14,19H,4,13H2,1-3H3/t19-,22+/m1/s1
InChIKeyRULRYXDZHPBMMN-KNQAVFIVSA-N
MW349.43 g/mol
LogP3.65
Rot. Bonds3

About ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301261) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301261
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Nameethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C(C)C)C(=O)c1ccccc12
InChIInChI=1S/C22H23NO3/c1-4-26-21(25)22-13-15-9-5-6-10-16(15)19(22)23(14(2)3)20(24)17-11-7-8-12-18(17)22/h5-12,14,19H,4,13H2,1-3H3/t19-,22+/m1/s1
InChIKeyRULRYXDZHPBMMN-KNQAVFIVSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301261) is ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C(C)C)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is RULRYXDZHPBMMN-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-26-21(25)22-13-15-9-5-6-10-16(15)19(22)23(14(2)3)20(24)17-11-7-8-12-18(17)22/h5-12,14,19H,4,13H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).