2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid

C16H22N6O4 — CID 101213461

IUPAC2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid
SMILESCc1nc2c([nH]1)CN(CC(=O)O)Cc1[nH]c(C)nc1CN(CC(=O)O)C2
InChIInChI=1S/C16H22N6O4/c1-9-17-11-3-21(7-15(23)24)5-13-14(20-10(2)19-13)6-22(8-16(25)26)4-12(11)18-9/h3-8H2,1-2H3,(H,17,18)(H,19,20)(H,23,24)(H,25,26)
InChIKeyFEBKWNXJCLTRRN-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.24
Rot. Bonds4

About 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid

2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid (PubChem CID 101213461) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid
PubChem CID101213461
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid
SMILESCc1nc2c([nH]1)CN(CC(=O)O)Cc1[nH]c(C)nc1CN(CC(=O)O)C2
InChIInChI=1S/C16H22N6O4/c1-9-17-11-3-21(7-15(23)24)5-13-14(20-10(2)19-13)6-22(8-16(25)26)4-12(11)18-9/h3-8H2,1-2H3,(H,17,18)(H,19,20)(H,23,24)(H,25,26)
InChIKeyFEBKWNXJCLTRRN-UHFFFAOYSA-N
XLogP0.24
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid?
The IUPAC name of 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid (CID 101213461) is 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid.
What is the SMILES notation for 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid?
The canonical SMILES for 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid is Cc1nc2c([nH]1)CN(CC(=O)O)Cc1[nH]c(C)nc1CN(CC(=O)O)C2.
What is the InChIKey of 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid?
The InChIKey is FEBKWNXJCLTRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-9-17-11-3-21(7-15(23)24)5-13-14(20-10(2)19-13)6-22(8-16(25)26)4-12(11)18-9/h3-8H2,1-2H3,(H,17,18)(H,19,20)(H,23,24)(H,25,26).
What are the key properties of 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid?
2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid has a molecular weight of 362.39 g/mol, XLogP of 0.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(carboxymethyl)-7,15-dimethyl-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),7,14-tetraen-3-yl]acetic acid is sourced from PubChem (CID 101213461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).