N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

C24H28N4O5 — CID 3241697

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCCOc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1OCC
InChIInChI=1S/C24H28N4O5/c1-5-31-20-8-7-17(13-22(20)32-6-2)9-11-25-23(29)15(3)28-24(30)19-14-21-18(10-12-33-21)27(19)16(4)26-28/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,25,29)
InChIKeyQMVPPTLKACBKMK-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.27
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (PubChem CID 3241697) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
PubChem CID3241697
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCCOc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1OCC
InChIInChI=1S/C24H28N4O5/c1-5-31-20-8-7-17(13-22(20)32-6-2)9-11-25-23(29)15(3)28-24(30)19-14-21-18(10-12-33-21)27(19)16(4)26-28/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,25,29)
InChIKeyQMVPPTLKACBKMK-UHFFFAOYSA-N
XLogP3.27
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (CID 3241697) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is CCOc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The InChIKey is QMVPPTLKACBKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-5-31-20-8-7-17(13-22(20)32-6-2)9-11-25-23(29)15(3)28-24(30)19-14-21-18(10-12-33-21)27(19)16(4)26-28/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,25,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide has a molecular weight of 452.51 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is sourced from PubChem (CID 3241697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).