2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid

C35H45N9O4 — CID 137393232

IUPAC2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid
SMILESO=C(O)CN1CCN2CCN(CC2)C(OC(=O)c2cccc(CN3CCN4CCN(CC4)Cc4cccc(n4)C3)n2)c2cccc(n2)C1
InChIInChI=1S/C35H45N9O4/c45-33(46)26-43-17-13-40-18-20-44(21-19-40)34(31-8-2-6-29(25-43)37-31)48-35(47)32-9-3-7-30(38-32)24-42-16-12-39-10-14-41(15-11-39)22-27-4-1-5-28(23-42)36-27/h1-9,34H,10-26H2,(H,45,46)
InChIKeyPOYRGLIMTKRASQ-UHFFFAOYSA-N
MW655.80 g/mol
LogP1.38
Rot. Bonds6

About 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid

2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid (PubChem CID 137393232) has the molecular formula C35H45N9O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid
PubChem CID137393232
Molecular FormulaC35H45N9O4
Molecular Weight655.80 g/mol
Exact Mass655.36
IUPAC Name2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid
SMILESO=C(O)CN1CCN2CCN(CC2)C(OC(=O)c2cccc(CN3CCN4CCN(CC4)Cc4cccc(n4)C3)n2)c2cccc(n2)C1
InChIInChI=1S/C35H45N9O4/c45-33(46)26-43-17-13-40-18-20-44(21-19-40)34(31-8-2-6-29(25-43)37-31)48-35(47)32-9-3-7-30(38-32)24-42-16-12-39-10-14-41(15-11-39)22-27-4-1-5-28(23-42)36-27/h1-9,34H,10-26H2,(H,45,46)
InChIKeyPOYRGLIMTKRASQ-UHFFFAOYSA-N
XLogP1.38
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid?
The IUPAC name of 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid (CID 137393232) is 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid?
The canonical SMILES for 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid is O=C(O)CN1CCN2CCN(CC2)C(OC(=O)c2cccc(CN3CCN4CCN(CC4)Cc4cccc(n4)C3)n2)c2cccc(n2)C1.
What is the InChIKey of 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid?
The InChIKey is POYRGLIMTKRASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O4/c45-33(46)26-43-17-13-40-18-20-44(21-19-40)34(31-8-2-6-29(25-43)37-31)48-35(47)32-9-3-7-30(38-32)24-42-16-12-39-10-14-41(15-11-39)22-27-4-1-5-28(23-42)36-27/h1-9,34H,10-26H2,(H,45,46).
What are the key properties of 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid?
2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid has a molecular weight of 655.80 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid is sourced from PubChem (CID 137393232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).