[3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C27H39N3O6 — CID 73324399

IUPAC[3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(CCON=C(C)CCN2CCCCc3nc(C)c(C)cc32)C=CC1OC(C)=O
InChIInChI=1S/C27H39N3O6/c1-18-16-25-24(28-20(18)3)8-6-7-13-30(25)14-11-19(2)29-34-15-12-23-9-10-26(35-22(5)32)27(36-23)17-33-21(4)31/h9-10,16,23,26-27H,6-8,11-15,17H2,1-5H3
InChIKeyREPGTJHYAOBTFP-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.83
Rot. Bonds10

About [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 73324399) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID73324399
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Name[3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(CCON=C(C)CCN2CCCCc3nc(C)c(C)cc32)C=CC1OC(C)=O
InChIInChI=1S/C27H39N3O6/c1-18-16-25-24(28-20(18)3)8-6-7-13-30(25)14-11-19(2)29-34-15-12-23-9-10-26(35-22(5)32)27(36-23)17-33-21(4)31/h9-10,16,23,26-27H,6-8,11-15,17H2,1-5H3
InChIKeyREPGTJHYAOBTFP-UHFFFAOYSA-N
XLogP3.83
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 73324399) is [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(CCON=C(C)CCN2CCCCc3nc(C)c(C)cc32)C=CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is REPGTJHYAOBTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-18-16-25-24(28-20(18)3)8-6-7-13-30(25)14-11-19(2)29-34-15-12-23-9-10-26(35-22(5)32)27(36-23)17-33-21(4)31/h9-10,16,23,26-27H,6-8,11-15,17H2,1-5H3.
What are the key properties of [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 501.62 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 73324399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).