[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

C28H31N3O9 — CID 167175071

IUPAC[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
SMILESCOCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CCN(OCOC(C)=O)C(C)C)OCO3
InChIInChI=1S/C28H31N3O9/c1-15(2)31(40-14-37-16(3)33)6-5-17-18-8-25-26(39-13-38-25)9-22(18)29-27-20(17)10-30-23(27)7-19(24(34)11-32)21(12-36-4)28(30)35/h7-9,11,15,24,34H,5-6,10,12-14H2,1-4H3
InChIKeyMZHSJFZHTVIRHK-UHFFFAOYSA-N
MW553.57 g/mol
LogP2.24
Rot. Bonds11

About [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

[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 (PubChem CID 167175071) has the molecular formula C28H31N3O9 and a molecular weight of 553.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167175071
Molecular FormulaC28H31N3O9
Molecular Weight553.57 g/mol
Exact Mass553.21
IUPAC Name[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
SMILESCOCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CCN(OCOC(C)=O)C(C)C)OCO3
InChIInChI=1S/C28H31N3O9/c1-15(2)31(40-14-37-16(3)33)6-5-17-18-8-25-26(39-13-38-25)9-22(18)29-27-20(17)10-30-23(27)7-19(24(34)11-32)21(12-36-4)28(30)35/h7-9,11,15,24,34H,5-6,10,12-14H2,1-4H3
InChIKeyMZHSJFZHTVIRHK-UHFFFAOYSA-N
XLogP2.24
TPSA138.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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-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
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
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-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-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane
CID 156842121
ethane;2-hydroxy-2-[2-hydroxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 145495911
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
2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 176986777
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-[12-ethyl-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 165146250

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CCN(OCOC(C)=O)C(C)C)OCO3.
What is the InChIKey of [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?
The InChIKey is MZHSJFZHTVIRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O9/c1-15(2)31(40-14-37-16(3)33)6-5-17-18-8-25-26(39-13-38-25)9-22(18)29-27-20(17)10-30-23(27)7-19(24(34)11-32)21(12-36-4)28(30)35/h7-9,11,15,24,34H,5-6,10,12-14H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 553.57 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167175071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).