[(2S)-2-[[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]propyl] acetate

C31H41N3O5 — CID 10369903

IUPAC[(2S)-2-[[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]propyl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)COC(C)=O)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C31H41N3O5/c1-8-38-29-15-24-25(16-28(29)37-7)30(32-27-13-14-33(6)17-26(24)27)22-9-11-23(12-10-22)31(36)34(19(2)3)20(4)18-39-21(5)35/h9-12,15-16,19-20,26-27H,8,13-14,17-18H2,1-7H3/t20-,26+,27+/m0/s1
InChIKeyFAQOHROFDQHYNA-MHBGZZOHSA-N
MW535.69 g/mol
LogP4.53
Rot. Bonds9

About [(2S)-2-[[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]propyl] acetate

[(2S)-2-[[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]propyl] acetate (PubChem CID 10369903) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is [(2S)-2-[[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]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[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]propyl] acetate
PubChem CID10369903
Molecular FormulaC31H41N3O5
Molecular Weight535.69 g/mol
Exact Mass535.30
IUPAC Name[(2S)-2-[[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]propyl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)COC(C)=O)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C31H41N3O5/c1-8-38-29-15-24-25(16-28(29)37-7)30(32-27-13-14-33(6)17-26(24)27)22-9-11-23(12-10-22)31(36)34(19(2)3)20(4)18-39-21(5)35/h9-12,15-16,19-20,26-27H,8,13-14,17-18H2,1-7H3/t20-,26+,27+/m0/s1
InChIKeyFAQOHROFDQHYNA-MHBGZZOHSA-N
XLogP4.53
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[[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]propyl] 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 [(2S)-2-[[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]propyl] acetate?
The IUPAC name of [(2S)-2-[[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]propyl] acetate (CID 10369903) is [(2S)-2-[[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]propyl] acetate.
What is the SMILES notation for [(2S)-2-[[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]propyl] acetate?
The canonical SMILES for [(2S)-2-[[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]propyl] acetate is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)COC(C)=O)cc1)=N[C@@H]1CCN(C)C[C@H]21.
What is the InChIKey of [(2S)-2-[[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]propyl] acetate?
The InChIKey is FAQOHROFDQHYNA-MHBGZZOHSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-8-38-29-15-24-25(16-28(29)37-7)30(32-27-13-14-33(6)17-26(24)27)22-9-11-23(12-10-22)31(36)34(19(2)3)20(4)18-39-21(5)35/h9-12,15-16,19-20,26-27H,8,13-14,17-18H2,1-7H3/t20-,26+,27+/m0/s1.
What are the key properties of [(2S)-2-[[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]propyl] acetate?
[(2S)-2-[[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]propyl] acetate has a molecular weight of 535.69 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[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]propyl] acetate is sourced from PubChem (CID 10369903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).