2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid

C22H18N2O7 — CID 10550144

IUPAC2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)O)ccc3nc2-1
InChIInChI=1S/C22H18N2O7/c1-2-22(29)15-7-17-19-12(8-24(17)20(27)14(15)9-31-21(22)28)5-11-6-13(30-10-18(25)26)3-4-16(11)23-19/h3-7,29H,2,8-10H2,1H3,(H,25,26)
InChIKeyYKGINDQWHIJLIN-UHFFFAOYSA-N
MW422.39 g/mol
LogP1.54
Rot. Bonds4

About 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid

2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid (PubChem CID 10550144) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid
PubChem CID10550144
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)O)ccc3nc2-1
InChIInChI=1S/C22H18N2O7/c1-2-22(29)15-7-17-19-12(8-24(17)20(27)14(15)9-31-21(22)28)5-11-6-13(30-10-18(25)26)3-4-16(11)23-19/h3-7,29H,2,8-10H2,1H3,(H,25,26)
InChIKeyYKGINDQWHIJLIN-UHFFFAOYSA-N
XLogP1.54
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid with MolForge

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Related Compounds

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Irinotecan Hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid?
The IUPAC name of 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid (CID 10550144) is 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid?
The canonical SMILES for 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)O)ccc3nc2-1.
What is the InChIKey of 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid?
The InChIKey is YKGINDQWHIJLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-2-22(29)15-7-17-19-12(8-24(17)20(27)14(15)9-31-21(22)28)5-11-6-13(30-10-18(25)26)3-4-16(11)23-19/h3-7,29H,2,8-10H2,1H3,(H,25,26).
What are the key properties of 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid?
2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid has a molecular weight of 422.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid is sourced from PubChem (CID 10550144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).