2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid

C24H29N5O7 — CID 130254793

IUPAC2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
SMILESO=Nc1ccc(CC2CN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C24H29N5O7/c30-22(31)14-27-8-9-29(16-24(34)35)21(10-17-4-6-18(26-36)7-5-17)13-28(15-23(32)33)12-20-3-1-2-19(11-27)25-20/h1-7,21H,8-16H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyCXJRQPLMGPBYPQ-UHFFFAOYSA-N
MW499.52 g/mol
LogP1.26
Rot. Bonds9

About 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid

2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid (PubChem CID 130254793) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
PubChem CID130254793
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
SMILESO=Nc1ccc(CC2CN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C24H29N5O7/c30-22(31)14-27-8-9-29(16-24(34)35)21(10-17-4-6-18(26-36)7-5-17)13-28(15-23(32)33)12-20-3-1-2-19(11-27)25-20/h1-7,21H,8-16H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyCXJRQPLMGPBYPQ-UHFFFAOYSA-N
XLogP1.26
TPSA163.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid?
The IUPAC name of 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid (CID 130254793) is 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid.
What is the SMILES notation for 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid?
The canonical SMILES for 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid is O=Nc1ccc(CC2CN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CCN2CC(=O)O)cc1.
What is the InChIKey of 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid?
The InChIKey is CXJRQPLMGPBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7/c30-22(31)14-27-8-9-29(16-24(34)35)21(10-17-4-6-18(26-36)7-5-17)13-28(15-23(32)33)12-20-3-1-2-19(11-27)25-20/h1-7,21H,8-16H2,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid?
2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid has a molecular weight of 499.52 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid is sourced from PubChem (CID 130254793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).