[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

C29H31N3O9 — CID 167174934

IUPAC[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
SMILESCOCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CCN(C(=O)COC(C)=O)C(C)C)OCO3
InChIInChI=1S/C29H31N3O9/c1-15(2)31(27(36)13-39-16(3)34)6-5-17-18-8-25-26(41-14-40-25)9-22(18)30-28-20(17)10-32-23(28)7-19(24(35)11-33)21(12-38-4)29(32)37/h7-9,11,15,24,35H,5-6,10,12-14H2,1-4H3
InChIKeyGJEWGLLLQPQIMZ-UHFFFAOYSA-N
MW565.58 g/mol
LogP1.88
Rot. Bonds10

About [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

[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 (PubChem CID 167174934) has the molecular formula C29H31N3O9 and a molecular weight of 565.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167174934
Molecular FormulaC29H31N3O9
Molecular Weight565.58 g/mol
Exact Mass565.21
IUPAC Name[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
SMILESCOCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CCN(C(=O)COC(C)=O)C(C)C)OCO3
InChIInChI=1S/C29H31N3O9/c1-15(2)31(27(36)13-39-16(3)34)6-5-17-18-8-25-26(41-14-40-25)9-22(18)30-28-20(17)10-32-23(28)7-19(24(35)11-33)21(12-38-4)29(32)37/h7-9,11,15,24,35H,5-6,10,12-14H2,1-4H3
InChIKeyGJEWGLLLQPQIMZ-UHFFFAOYSA-N
XLogP1.88
TPSA146.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
2,6-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
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-(aminomethyl)-1-ethyl-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 165141197
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
ethane;2-hydroxy-2-[2-hydroxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 145495911
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-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 155215692
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-[12-ethyl-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 165146250
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CCN(C(=O)COC(C)=O)C(C)C)OCO3.
What is the InChIKey of [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?
The InChIKey is GJEWGLLLQPQIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O9/c1-15(2)31(27(36)13-39-16(3)34)6-5-17-18-8-25-26(41-14-40-25)9-22(18)30-28-20(17)10-32-23(28)7-19(24(35)11-33)21(12-38-4)29(32)37/h7-9,11,15,24,35H,5-6,10,12-14H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 565.58 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167174934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).