ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate

C20H25N3O2 — CID 135002213

IUPACethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2ccc(C(C)C)cc2[C@@H]2[C@H]1CC(C#N)=CN2C
InChIInChI=1S/C20H25N3O2/c1-5-25-20(24)18-16-8-13(10-21)11-23(4)19(16)15-9-14(12(2)3)6-7-17(15)22-18/h6-7,9,11-12,16,18-19,22H,5,8H2,1-4H3/t16-,18+,19+/m0/s1
InChIKeyAGALRQOHCDCGNH-QXAKKESOSA-N
MW339.44 g/mol
LogP3.57
Rot. Bonds3

About ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate

ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate (PubChem CID 135002213) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate
PubChem CID135002213
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nameethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2ccc(C(C)C)cc2[C@@H]2[C@H]1CC(C#N)=CN2C
InChIInChI=1S/C20H25N3O2/c1-5-25-20(24)18-16-8-13(10-21)11-23(4)19(16)15-9-14(12(2)3)6-7-17(15)22-18/h6-7,9,11-12,16,18-19,22H,5,8H2,1-4H3/t16-,18+,19+/m0/s1
InChIKeyAGALRQOHCDCGNH-QXAKKESOSA-N
XLogP3.57
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate?
The IUPAC name of ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate (CID 135002213) is ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate.
What is the SMILES notation for ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate?
The canonical SMILES for ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate is CCOC(=O)[C@@H]1Nc2ccc(C(C)C)cc2[C@@H]2[C@H]1CC(C#N)=CN2C.
What is the InChIKey of ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate?
The InChIKey is AGALRQOHCDCGNH-QXAKKESOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-5-25-20(24)18-16-8-13(10-21)11-23(4)19(16)15-9-14(12(2)3)6-7-17(15)22-18/h6-7,9,11-12,16,18-19,22H,5,8H2,1-4H3/t16-,18+,19+/m0/s1.
What are the key properties of ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate?
ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5R,10bS)-3-cyano-1-methyl-9-propan-2-yl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate is sourced from PubChem (CID 135002213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).