2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde

C24H25N3O6 — CID 153350109

IUPAC2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde
SMILESCCCCc1c2c(nc3cc4c(c(N)c13)OCO4)-c1cc(C(O)C=O)c(COC)c(=O)n1C2
InChIInChI=1S/C24H25N3O6/c1-3-4-5-12-14-8-27-17(6-13(18(29)9-28)15(10-31-2)24(27)30)22(14)26-16-7-19-23(33-11-32-19)21(25)20(12)16/h6-7,9,18,29H,3-5,8,10-11,25H2,1-2H3
InChIKeyOAZOFYLWEZKZDB-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.46
Rot. Bonds7

About 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde

2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde (PubChem CID 153350109) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde.

Molecular Properties

Compound Name2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde
PubChem CID153350109
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde
SMILESCCCCc1c2c(nc3cc4c(c(N)c13)OCO4)-c1cc(C(O)C=O)c(COC)c(=O)n1C2
InChIInChI=1S/C24H25N3O6/c1-3-4-5-12-14-8-27-17(6-13(18(29)9-28)15(10-31-2)24(27)30)22(14)26-16-7-19-23(33-11-32-19)21(25)20(12)16/h6-7,9,18,29H,3-5,8,10-11,25H2,1-2H3
InChIKeyOAZOFYLWEZKZDB-UHFFFAOYSA-N
XLogP2.46
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde with MolForge

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Related Compounds

2-[12-(aminomethyl)-1-ethyl-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 165141197
[2-[6-(1-hydroxy-2-oxoethyl)-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-12-yl]ethyl-propan-2-ylamino]oxymethyl acetate
CID 167175071
[2-[2-[6-(1-hydroxy-2-oxoethyl)-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-12-yl]ethyl-propan-2-ylamino]-2-oxoethyl] acetate
CID 167174934
2,6-diaminohexanal;2-hydroxy-2-[7-(methoxymethyl)-12-(methylaminomethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]acetaldehyde
CID 156720992
2-[14-fluoro-6-(methoxymethyl)-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12(20),13,15-heptaen-7-yl]-2-hydroxyacetaldehyde
CID 170346931
ethane;2-hydroxy-2-[2-hydroxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 145495911
2-amino-N-[[7-(1-hydroxy-2-oxoethyl)-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-12-yl]methyl]acetamide
CID 168986491
2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 143450154
2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane
CID 156842121
12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
CID 170276772
2-[12-ethyl-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 165146250
N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-hydroxycyclobutane-1-carboxamide
CID 170351245

Frequently Asked Questions

What is the IUPAC name of 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde?
The IUPAC name of 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde (CID 153350109) is 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde.
What is the SMILES notation for 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde?
The canonical SMILES for 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde is CCCCc1c2c(nc3cc4c(c(N)c13)OCO4)-c1cc(C(O)C=O)c(COC)c(=O)n1C2.
What is the InChIKey of 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde?
The InChIKey is OAZOFYLWEZKZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-3-4-5-12-14-8-27-17(6-13(18(29)9-28)15(10-31-2)24(27)30)22(14)26-16-7-19-23(33-11-32-19)21(25)20(12)16/h6-7,9,18,29H,3-5,8,10-11,25H2,1-2H3.
What are the key properties of 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde?
2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde has a molecular weight of 451.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde is sourced from PubChem (CID 153350109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).