2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid

C14H20N6O5 — CID 162409354

IUPAC2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid
SMILESO=C(O)CN1Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC1=O
InChIInChI=1S/C14H20N6O5/c21-11-3-1-2-4-20-8-10(17-18-20)7-19(9-14(24)25)13(23)6-16-12(22)5-15-11/h8H,1-7,9H2,(H,15,21)(H,16,22)(H,24,25)
InChIKeyUAHYZYASHAXSQP-UHFFFAOYSA-N
MW352.35 g/mol
LogP-1.89
Rot. Bonds2

About 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid

2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid (PubChem CID 162409354) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid.

Molecular Properties

Compound Name2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid
PubChem CID162409354
Molecular FormulaC14H20N6O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC Name2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid
SMILESO=C(O)CN1Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC1=O
InChIInChI=1S/C14H20N6O5/c21-11-3-1-2-4-20-8-10(17-18-20)7-19(9-14(24)25)13(23)6-16-12(22)5-15-11/h8H,1-7,9H2,(H,15,21)(H,16,22)(H,24,25)
InChIKeyUAHYZYASHAXSQP-UHFFFAOYSA-N
XLogP-1.89
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid with MolForge

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Related Compounds

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CID 56715148
(4S)-N-ethyl-4-(4-{[(methoxycarbonyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide hydrochloride
CID 56745334
(4S)-4-(4-{[(ethoxycarbonyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N,N-diethyl-L-prolinamide hydrochloride
CID 56752766
2-[30-(Carboxymethyl)-6,9,12,23,26,29-hexaoxo-1,7,10,13,16,17,18,24,27,30,33,34-dodecazatricyclo[30.2.1.115,18]hexatriaconta-15(36),16,32(35),33-tetraen-13-yl]acetic acid
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2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 162409773
2-[4-[[(4,4-Difluorocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 81928635
N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide
CID 86289679
2-[4-[[(2,2-Difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid
CID 103513441
2-[4-[(2,2,3,3-Tetrafluoropropanoylamino)methyl]triazol-1-yl]acetic acid
CID 108053179
2-[4-[(2,2,3,3,3-Pentafluoropropanoylamino)methyl]triazol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid?
The IUPAC name of 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid (CID 162409354) is 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid.
What is the SMILES notation for 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid?
The canonical SMILES for 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid is O=C(O)CN1Cc2cn(nn2)CCCCC(=O)NCC(=O)NCC1=O.
What is the InChIKey of 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid?
The InChIKey is UAHYZYASHAXSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O5/c21-11-3-1-2-4-20-8-10(17-18-20)7-19(9-14(24)25)13(23)6-16-12(22)5-15-11/h8H,1-7,9H2,(H,15,21)(H,16,22)(H,24,25).
What are the key properties of 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid?
2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid has a molecular weight of 352.35 g/mol, XLogP of -1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,9,12-trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid is sourced from PubChem (CID 162409354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).