N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide

C44H48N4O8 — CID 139080385

IUPACN-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide
SMILESCOc1cc2c(c(OC)c1)[C@@H]1CC[C@H](NC(=O)c3ccccc3)C(=O)N1CC2.COc1cc2c(c(OC)c1)[C@@H]1CC[C@H](NC(=O)c3ccccc3)C(=O)N1CC2
InChIInChI=1S/2C22H24N2O4/c2*1-27-16-12-15-10-11-24-18(20(15)19(13-16)28-2)9-8-17(22(24)26)23-21(25)14-6-4-3-5-7-14/h2*3-7,12-13,17-18H,8-11H2,1-2H3,(H,23,25)/t2*17-,18-/m00/s1
InChIKeyLORBYURBCZSWOV-VIIMOKPPSA-N
MW760.89 g/mol
LogP5.44
Rot. Bonds8

About N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide

N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide (PubChem CID 139080385) has the molecular formula C44H48N4O8 and a molecular weight of 760.89 g/mol. Its IUPAC name is N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide
PubChem CID139080385
Molecular FormulaC44H48N4O8
Molecular Weight760.89 g/mol
Exact Mass760.35
IUPAC NameN-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide
SMILESCOc1cc2c(c(OC)c1)[C@@H]1CC[C@H](NC(=O)c3ccccc3)C(=O)N1CC2.COc1cc2c(c(OC)c1)[C@@H]1CC[C@H](NC(=O)c3ccccc3)C(=O)N1CC2
InChIInChI=1S/2C22H24N2O4/c2*1-27-16-12-15-10-11-24-18(20(15)19(13-16)28-2)9-8-17(22(24)26)23-21(25)14-6-4-3-5-7-14/h2*3-7,12-13,17-18H,8-11H2,1-2H3,(H,23,25)/t2*17-,18-/m00/s1
InChIKeyLORBYURBCZSWOV-VIIMOKPPSA-N
XLogP5.44
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one
CID 142184570
4-methoxy-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95234404
1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione
CID 11669966
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 11612932
N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
CID 10179188
1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860365
3,4-dimethoxy-N-(2-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 136524569
17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
CID 142184743
3,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 837268
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962
4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one
CID 142184718

Frequently Asked Questions

What is the IUPAC name of N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide?
The IUPAC name of N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide (CID 139080385) is N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide.
What is the SMILES notation for N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide?
The canonical SMILES for N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide is COc1cc2c(c(OC)c1)[C@@H]1CC[C@H](NC(=O)c3ccccc3)C(=O)N1CC2.COc1cc2c(c(OC)c1)[C@@H]1CC[C@H](NC(=O)c3ccccc3)C(=O)N1CC2.
What is the InChIKey of N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide?
The InChIKey is LORBYURBCZSWOV-VIIMOKPPSA-N. The full InChI is InChI=1S/2C22H24N2O4/c2*1-27-16-12-15-10-11-24-18(20(15)19(13-16)28-2)9-8-17(22(24)26)23-21(25)14-6-4-3-5-7-14/h2*3-7,12-13,17-18H,8-11H2,1-2H3,(H,23,25)/t2*17-,18-/m00/s1.
What are the key properties of N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide?
N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide has a molecular weight of 760.89 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide is sourced from PubChem (CID 139080385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).