N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide

C22H24N4O3 — CID 20779968

IUPACN-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide
SMILESCOc1cccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)c1
InChIInChI=1S/C22H24N4O3/c1-29-16-5-2-4-15(14-16)10-11-23-20(27)9-8-19-25-18-7-3-6-17-21(18)26(19)13-12-24-22(17)28/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyXMUKAQCIWGFTCM-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.08
Rot. Bonds7

About N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide

N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide (PubChem CID 20779968) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide
PubChem CID20779968
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide
SMILESCOc1cccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)c1
InChIInChI=1S/C22H24N4O3/c1-29-16-5-2-4-15(14-16)10-11-23-20(27)9-8-19-25-18-7-3-6-17-21(18)26(19)13-12-24-22(17)28/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyXMUKAQCIWGFTCM-UHFFFAOYSA-N
XLogP2.08
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide (CID 20779968) is N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide is COc1cccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide?
The InChIKey is XMUKAQCIWGFTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-16-5-2-4-15(14-16)10-11-23-20(27)9-8-19-25-18-7-3-6-17-21(18)26(19)13-12-24-22(17)28/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide?
N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide has a molecular weight of 392.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide is sourced from PubChem (CID 20779968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).