4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide

C36H45N3O4 — CID 11250208

IUPAC4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)COCc3ccccc3)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C36H45N3O4/c1-7-43-34-19-29-30(20-33(34)41-6)35(37-32-17-18-38(5)21-31(29)32)27-13-15-28(16-14-27)36(40)39(24(2)3)25(4)22-42-23-26-11-9-8-10-12-26/h8-16,19-20,24-25,31-32H,7,17-18,21-23H2,1-6H3/t25-,31+,32+/m0/s1
InChIKeyPCSDZISKENDIMJ-JYJPFYCCSA-N
MW583.77 g/mol
LogP6.19
Rot. Bonds11

About 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide (PubChem CID 11250208) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide
PubChem CID11250208
Molecular FormulaC36H45N3O4
Molecular Weight583.77 g/mol
Exact Mass583.34
IUPAC Name4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)COCc3ccccc3)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C36H45N3O4/c1-7-43-34-19-29-30(20-33(34)41-6)35(37-32-17-18-38(5)21-31(29)32)27-13-15-28(16-14-27)36(40)39(24(2)3)25(4)22-42-23-26-11-9-8-10-12-26/h8-16,19-20,24-25,31-32H,7,17-18,21-23H2,1-6H3/t25-,31+,32+/m0/s1
InChIKeyPCSDZISKENDIMJ-JYJPFYCCSA-N
XLogP6.19
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 69346705
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
4-[(4aS,10bR)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(diaminomethylidene)benzamide
CID 146034024
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride
CID 11540855
[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-piperidin-1-ylmethanone
CID 19591970
4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide
CID 10205045
(4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine
CID 70022894
(4aR,10bS)-8-ethoxy-6-[3-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine
CID 20637975
4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline
CID 86733645
4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzamide
CID 23314924
[(2R,4aR,10bR)-6-[3-[di(propan-2-yl)carbamoyl]phenyl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 91435867
4-[(4aR,10bR)-10b-amino-9-ethoxy-8-methoxy-2-methyl-1,3,4,4a-tetrahydrobenzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide
CID 142869254

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide (CID 11250208) is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@@H](C)COCc3ccccc3)cc1)=N[C@@H]1CCN(C)C[C@H]21.
What is the InChIKey of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide?
The InChIKey is PCSDZISKENDIMJ-JYJPFYCCSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-7-43-34-19-29-30(20-33(34)41-6)35(37-32-17-18-38(5)21-31(29)32)27-13-15-28(16-14-27)36(40)39(24(2)3)25(4)22-42-23-26-11-9-8-10-12-26/h8-16,19-20,24-25,31-32H,7,17-18,21-23H2,1-6H3/t25-,31+,32+/m0/s1.
What are the key properties of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide?
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide has a molecular weight of 583.77 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 11250208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).