formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

C24H32N4O6 — CID 163335189

IUPACformic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCOc1ccc2c(c1)OCCNC(=O)CN(CCc1cccc(C)n1)CCCNC2=O.O=CO
InChIInChI=1S/C23H30N4O4.CH2O2/c1-17-5-3-6-18(26-17)9-13-27-12-4-10-25-23(29)20-8-7-19(30-2)15-21(20)31-14-11-24-22(28)16-27;2-1-3/h3,5-8,15H,4,9-14,16H2,1-2H3,(H,24,28)(H,25,29);1H,(H,2,3)
InChIKeyQXHGIXAYJAVLRA-UHFFFAOYSA-N
MW472.54 g/mol
LogP1.27
Rot. Bonds4

About formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (PubChem CID 163335189) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.

Molecular Properties

Compound Nameformic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
PubChem CID163335189
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nameformic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCOc1ccc2c(c1)OCCNC(=O)CN(CCc1cccc(C)n1)CCCNC2=O.O=CO
InChIInChI=1S/C23H30N4O4.CH2O2/c1-17-5-3-6-18(26-17)9-13-27-12-4-10-25-23(29)20-8-7-19(30-2)15-21(20)31-14-11-24-22(28)16-27;2-1-3/h3,5-8,15H,4,9-14,16H2,1-2H3,(H,24,28)(H,25,29);1H,(H,2,3)
InChIKeyQXHGIXAYJAVLRA-UHFFFAOYSA-N
XLogP1.27
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The IUPAC name of formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (CID 163335189) is formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.
What is the SMILES notation for formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The canonical SMILES for formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is COc1ccc2c(c1)OCCNC(=O)CN(CCc1cccc(C)n1)CCCNC2=O.O=CO.
What is the InChIKey of formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The InChIKey is QXHGIXAYJAVLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.CH2O2/c1-17-5-3-6-18(26-17)9-13-27-12-4-10-25-23(29)20-8-7-19(30-2)15-21(20)31-14-11-24-22(28)16-27;2-1-3/h3,5-8,15H,4,9-14,16H2,1-2H3,(H,24,28)(H,25,29);1H,(H,2,3).
What are the key properties of formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione has a molecular weight of 472.54 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is sourced from PubChem (CID 163335189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).