3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate

C40H51N3O7 — CID 11765174

IUPAC3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)CCOC(=O)Cc3ccc(OC)c(OC)c3)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C40H51N3O7/c1-9-49-37-22-30-31(23-36(37)48-8)39(41-33-16-18-42(5)24-32(30)33)28-11-13-29(14-12-28)40(45)43(25(2)3)26(4)17-19-50-38(44)21-27-10-15-34(46-6)35(20-27)47-7/h10-15,20,22-23,25-26,32-33H,9,16-19,21,24H2,1-8H3/t26?,32-,33-/m1/s1
InChIKeyFAWXLEWWLCCOOW-GBWRPTCYSA-N
MW685.86 g/mol
LogP6.16
Rot. Bonds14

About 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate

3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 11765174) has the molecular formula C40H51N3O7 and a molecular weight of 685.86 g/mol. Its IUPAC name is 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate
PubChem CID11765174
Molecular FormulaC40H51N3O7
Molecular Weight685.86 g/mol
Exact Mass685.37
IUPAC Name3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)CCOC(=O)Cc3ccc(OC)c(OC)c3)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C40H51N3O7/c1-9-49-37-22-30-31(23-36(37)48-8)39(41-33-16-18-42(5)24-32(30)33)28-11-13-29(14-12-28)40(45)43(25(2)3)26(4)17-19-50-38(44)21-27-10-15-34(46-6)35(20-27)47-7/h10-15,20,22-23,25-26,32-33H,9,16-19,21,24H2,1-8H3/t26?,32-,33-/m1/s1
InChIKeyFAWXLEWWLCCOOW-GBWRPTCYSA-N
XLogP6.16
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.86
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate (CID 11765174) is 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)CCOC(=O)Cc3ccc(OC)c(OC)c3)cc1)=N[C@@H]1CCN(C)C[C@H]21.
What is the InChIKey of 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is FAWXLEWWLCCOOW-GBWRPTCYSA-N. The full InChI is InChI=1S/C40H51N3O7/c1-9-49-37-22-30-31(23-36(37)48-8)39(41-33-16-18-42(5)24-32(30)33)28-11-13-29(14-12-28)40(45)43(25(2)3)26(4)17-19-50-38(44)21-27-10-15-34(46-6)35(20-27)47-7/h10-15,20,22-23,25-26,32-33H,9,16-19,21,24H2,1-8H3/t26?,32-,33-/m1/s1.
What are the key properties of 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate?
3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 685.86 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 11765174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).