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

C29H40ClN3O3 — CID 69346705

IUPAC4-[(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
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-8-35-27-15-22-23(16-26(27)34-7)28(30-25-13-14-31(6)17-24(22)25)20-9-11-21(12-10-20)29(33)32(18(2)3)19(4)5;/h9-12,15-16,18-19,24-25H,8,13-14,17H2,1-7H3;1H/t24-,25-;/m1./s1
InChIKeyOALFSCJVHJUFDL-JIMLSGQQSA-N
MW514.11 g/mol
LogP5.41
Rot. Bonds7

About 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

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 (PubChem CID 69346705) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 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,N-di(propan-2-yl)benzamide;hydrochloride.

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,N-di(propan-2-yl)benzamide;hydrochloride
PubChem CID69346705
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
IUPAC Name4-[(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
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-8-35-27-15-22-23(16-26(27)34-7)28(30-25-13-14-31(6)17-24(22)25)20-9-11-21(12-10-20)29(33)32(18(2)3)19(4)5;/h9-12,15-16,18-19,24-25H,8,13-14,17H2,1-7H3;1H/t24-,25-;/m1./s1
InChIKeyOALFSCJVHJUFDL-JIMLSGQQSA-N
XLogP5.41
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide
CID 11250208
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
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789
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
(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
[(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

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,N-di(propan-2-yl)benzamide;hydrochloride?
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,N-di(propan-2-yl)benzamide;hydrochloride (CID 69346705) is 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.
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,N-di(propan-2-yl)benzamide;hydrochloride?
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,N-di(propan-2-yl)benzamide;hydrochloride is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21.Cl.
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,N-di(propan-2-yl)benzamide;hydrochloride?
The InChIKey is OALFSCJVHJUFDL-JIMLSGQQSA-N. The full InChI is InChI=1S/C29H39N3O3.ClH/c1-8-35-27-15-22-23(16-26(27)34-7)28(30-25-13-14-31(6)17-24(22)25)20-9-11-21(12-10-20)29(33)32(18(2)3)19(4)5;/h9-12,15-16,18-19,24-25H,8,13-14,17H2,1-7H3;1H/t24-,25-;/m1./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,N-di(propan-2-yl)benzamide;hydrochloride?
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 has a molecular weight of 514.11 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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,N-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 69346705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).