N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide

C33H46N2O6 — CID 162943608

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2
InChIInChI=1S/C33H46N2O6/c1-33(2)14-13-25-27(41-33)19-28(30-23-10-6-11-24(23)32(37)40-31(25)30)39-21-29(36)35(17-8-18-38-3)20-22-9-7-16-34-15-5-4-12-26(22)34/h19,22,26H,4-18,20-21H2,1-3H3
InChIKeyDHSSIOQSQHIKLA-UHFFFAOYSA-N
MW566.74 g/mol
LogP4.89
Rot. Bonds9

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide (PubChem CID 162943608) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide
PubChem CID162943608
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2
InChIInChI=1S/C33H46N2O6/c1-33(2)14-13-25-27(41-33)19-28(30-23-10-6-11-24(23)32(37)40-31(25)30)39-21-29(36)35(17-8-18-38-3)20-22-9-7-16-34-15-5-4-12-26(22)34/h19,22,26H,4-18,20-21H2,1-3H3
InChIKeyDHSSIOQSQHIKLA-UHFFFAOYSA-N
XLogP4.89
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide with MolForge

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Related Compounds

2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7096964
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(1,3-benzodioxol-5-yloxy)-N-(3-methoxypropyl)acetamide
CID 126418152
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(3-benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 125395698
2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 4869280
(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 40816521
2-[[2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]acetyl]amino]-3-methylpentanoic acid
CID 73256672
N-(oxolan-2-ylmethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 4967747
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
CID 126418103
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 125430263
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide
CID 122169829
2-[(2,2-dimethyl-6-oxo-3,4,7,8,9,10-hexahydroisochromeno[3,4-f]chromen-11-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamide
CID 4968055
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)propanamide
CID 163092493

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide (CID 162943608) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide is COCCCN(CC1CCCN2CCCCC12)C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide?
The InChIKey is DHSSIOQSQHIKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-33(2)14-13-25-27(41-33)19-28(30-23-10-6-11-24(23)32(37)40-31(25)30)39-21-29(36)35(17-8-18-38-3)20-22-9-7-16-34-15-5-4-12-26(22)34/h19,22,26H,4-18,20-21H2,1-3H3.
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide has a molecular weight of 566.74 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 162943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).