ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate

C16H20N2O3 — CID 10541365

IUPACethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
SMILESCCOC(=O)N1C=C2c3cc(OC)ccc3NCC2CC1
InChIInChI=1S/C16H20N2O3/c1-3-21-16(19)18-7-6-11-9-17-15-5-4-12(20-2)8-13(15)14(11)10-18/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3
InChIKeyPFAIGFDYBSFHBZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.94
Rot. Bonds2

About ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate

ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate (PubChem CID 10541365) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
PubChem CID10541365
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
SMILESCCOC(=O)N1C=C2c3cc(OC)ccc3NCC2CC1
InChIInChI=1S/C16H20N2O3/c1-3-21-16(19)18-7-6-11-9-17-15-5-4-12(20-2)8-13(15)14(11)10-18/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3
InChIKeyPFAIGFDYBSFHBZ-UHFFFAOYSA-N
XLogP2.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 10517792
2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
CID 10804604
ethyl 3-[(3R)-5-methoxy-2,3-dihydro-1H-indol-3-yl]propanoate
CID 23652761
7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83217347
ethyl 2-methoxy-5,6-dihydrophenanthridine-6-carboxylate
CID 132522989
ethyl (3R)-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139289
(E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid
CID 23220047
ethyl 4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidine-1-carboxylate
CID 11268835
ethyl 4-[[(4S)-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]piperidine-1-carboxylate
CID 97124904
ethyl 2-hydroxy-6-methoxy-3H-indene-1-carboxylate
CID 66741711
ethyl 3-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 110663128
ethyl 2-(7-methoxy-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
CID 13155666

Frequently Asked Questions

What is the IUPAC name of ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate?
The IUPAC name of ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate (CID 10541365) is ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate is CCOC(=O)N1C=C2c3cc(OC)ccc3NCC2CC1.
What is the InChIKey of ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate?
The InChIKey is PFAIGFDYBSFHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-21-16(19)18-7-6-11-9-17-15-5-4-12(20-2)8-13(15)14(11)10-18/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate?
ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate is sourced from PubChem (CID 10541365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).