phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate

C24H28N2O3 — CID 22166646

IUPACphenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate
SMILESCOc1ccc2c(c1)CCN1CC3CCCN(C(=O)Oc4ccccc4)C3CC21
InChIInChI=1S/C24H28N2O3/c1-28-20-9-10-21-17(14-20)11-13-25-16-18-6-5-12-26(22(18)15-23(21)25)24(27)29-19-7-3-2-4-8-19/h2-4,7-10,14,18,22-23H,5-6,11-13,15-16H2,1H3
InChIKeyNLJAOYZFTNNZCT-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.28
Rot. Bonds2

About phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate

phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate (PubChem CID 22166646) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate.

Molecular Properties

Compound Namephenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate
PubChem CID22166646
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namephenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate
SMILESCOc1ccc2c(c1)CCN1CC3CCCN(C(=O)Oc4ccccc4)C3CC21
InChIInChI=1S/C24H28N2O3/c1-28-20-9-10-21-17(14-20)11-13-25-16-18-6-5-12-26(22(18)15-23(21)25)24(27)29-19-7-3-2-4-8-19/h2-4,7-10,14,18,22-23H,5-6,11-13,15-16H2,1H3
InChIKeyNLJAOYZFTNNZCT-UHFFFAOYSA-N
XLogP4.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate with MolForge

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Related Compounds

(8aR,12aS,13aS)-3-methoxy-N-phenyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086883
(8aS,12aR,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307688
bis((8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine);propanedioic acid
CID 173361467
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
(8aS,12aR,13aS)-12-(2-chloroethylsulfonyl)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881539
N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide
CID 67881736
(8aS,12aR,13aR)-N-[(1R)-1-methoxy-1-(4-methoxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70368019
(8aR,12aS,13aR)-2-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57131708
12-(4-methoxyphenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307723
O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate
CID 22166810
(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636304
(8aR,12aS,13aR)-12-methylsulfonyl-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 18636467

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate?
The IUPAC name of phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate (CID 22166646) is phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate.
What is the SMILES notation for phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate?
The canonical SMILES for phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate is COc1ccc2c(c1)CCN1CC3CCCN(C(=O)Oc4ccccc4)C3CC21.
What is the InChIKey of phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate?
The InChIKey is NLJAOYZFTNNZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-28-20-9-10-21-17(14-20)11-13-25-16-18-6-5-12-26(22(18)15-23(21)25)24(27)29-19-7-3-2-4-8-19/h2-4,7-10,14,18,22-23H,5-6,11-13,15-16H2,1H3.
What are the key properties of phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate?
phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate is sourced from PubChem (CID 22166646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).