2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid

C22H32N4O8 — CID 146978784

IUPAC2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
SMILESCN1CCN(C(CCC(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C22H32N4O8/c1-24-9-11-25(17(21(31)32)5-7-19(27)28)13-15-3-2-4-16(23-15)14-26(12-10-24)18(22(33)34)6-8-20(29)30/h2-4,17-18H,5-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyIZMKSMPMONRTLJ-UHFFFAOYSA-N
MW480.52 g/mol
LogP0.27
Rot. Bonds10

About 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid

2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid (PubChem CID 146978784) has the molecular formula C22H32N4O8 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
PubChem CID146978784
Molecular FormulaC22H32N4O8
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Name2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
SMILESCN1CCN(C(CCC(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C22H32N4O8/c1-24-9-11-25(17(21(31)32)5-7-19(27)28)13-15-3-2-4-16(23-15)14-26(12-10-24)18(22(33)34)6-8-20(29)30/h2-4,17-18H,5-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyIZMKSMPMONRTLJ-UHFFFAOYSA-N
XLogP0.27
TPSA171.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid?
The IUPAC name of 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid (CID 146978784) is 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid?
The canonical SMILES for 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid is CN1CCN(C(CCC(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid?
The InChIKey is IZMKSMPMONRTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8/c1-24-9-11-25(17(21(31)32)5-7-19(27)28)13-15-3-2-4-16(23-15)14-26(12-10-24)18(22(33)34)6-8-20(29)30/h2-4,17-18H,5-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid?
2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid has a molecular weight of 480.52 g/mol, XLogP of 0.27, 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-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid is sourced from PubChem (CID 146978784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).