4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline

C21H25N3O2 — CID 86733645

IUPAC4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline
SMILESCOc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(N)cc1
InChIInChI=1S/C21H25N3O2/c1-24-9-8-18-17(12-24)15-10-19(25-2)20(26-3)11-16(15)21(23-18)13-4-6-14(22)7-5-13/h4-7,10-11,17-18H,8-9,12,22H2,1-3H3/t17-,18-/m0/s1
InChIKeyAPYAEEZOKBYDSX-ROUUACIJSA-N
MW351.45 g/mol
LogP2.92
Rot. Bonds3

About 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline

4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline (PubChem CID 86733645) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline.

Molecular Properties

Compound Name4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline
PubChem CID86733645
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline
SMILESCOc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(N)cc1
InChIInChI=1S/C21H25N3O2/c1-24-9-8-18-17(12-24)15-10-19(25-2)20(26-3)11-16(15)21(23-18)13-4-6-14(22)7-5-13/h4-7,10-11,17-18H,8-9,12,22H2,1-3H3/t17-,18-/m0/s1
InChIKeyAPYAEEZOKBYDSX-ROUUACIJSA-N
XLogP2.92
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline?
The IUPAC name of 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline (CID 86733645) is 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline.
What is the SMILES notation for 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline?
The canonical SMILES for 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline is COc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(N)cc1.
What is the InChIKey of 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline?
The InChIKey is APYAEEZOKBYDSX-ROUUACIJSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-24-9-8-18-17(12-24)15-10-19(25-2)20(26-3)11-16(15)21(23-18)13-4-6-14(22)7-5-13/h4-7,10-11,17-18H,8-9,12,22H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline?
4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline has a molecular weight of 351.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline is sourced from PubChem (CID 86733645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).