2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid

C18H24N6O10 — CID 4894669

IUPAC2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1CN2C(=O)N3CN(C(CCC(=O)O)C(=O)O)CN4C(=O)N(C1)C2C34
InChIInChI=1S/C18H24N6O10/c25-11(26)3-1-9(15(29)30)19-5-21-13-14-23(17(21)33)7-20(8-24(14)18(34)22(13)6-19)10(16(31)32)2-4-12(27)28/h9-10,13-14H,1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyYWDFGMVRFNSFLF-UHFFFAOYSA-N
MW484.42 g/mol
LogP-1.79
Rot. Bonds10

About 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid

2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid (PubChem CID 4894669) has the molecular formula C18H24N6O10 and a molecular weight of 484.42 g/mol. Its IUPAC name is 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid
PubChem CID4894669
Molecular FormulaC18H24N6O10
Molecular Weight484.42 g/mol
Exact Mass484.16
IUPAC Name2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1CN2C(=O)N3CN(C(CCC(=O)O)C(=O)O)CN4C(=O)N(C1)C2C34
InChIInChI=1S/C18H24N6O10/c25-11(26)3-1-9(15(29)30)19-5-21-13-14-23(17(21)33)7-20(8-24(14)18(34)22(13)6-19)10(16(31)32)2-4-12(27)28/h9-10,13-14H,1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyYWDFGMVRFNSFLF-UHFFFAOYSA-N
XLogP-1.79
TPSA202.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid with MolForge

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Related Compounds

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CID 4887676
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
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CID 60829501
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2-(2-methylpyrrolidin-1-yl)pentanedioic acid
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2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
CID 144538559
(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
CID 19564481

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid?
The IUPAC name of 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid (CID 4894669) is 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid?
The canonical SMILES for 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1CN2C(=O)N3CN(C(CCC(=O)O)C(=O)O)CN4C(=O)N(C1)C2C34.
What is the InChIKey of 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid?
The InChIKey is YWDFGMVRFNSFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O10/c25-11(26)3-1-9(15(29)30)19-5-21-13-14-23(17(21)33)7-20(8-24(14)18(34)22(13)6-19)10(16(31)32)2-4-12(27)28/h9-10,13-14H,1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid?
2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid has a molecular weight of 484.42 g/mol, XLogP of -1.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid is sourced from PubChem (CID 4894669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).