(E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide

C22H19N3O2 — CID 10043879

IUPAC(E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide
SMILESC/C=C(\C)C(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C22H19N3O2/c1-3-13(2)22(27)24-10-8-14-12-18(26)21-19-16(9-11-23-21)15-6-4-5-7-17(15)25-20(14)19/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,27)/b13-3+
InChIKeyHHKHSULUYWEWMN-QLKAYGNNSA-N
MW357.41 g/mol
LogP3.84
Rot. Bonds4

About (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide

(E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide (PubChem CID 10043879) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide
PubChem CID10043879
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name(E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide
SMILESC/C=C(\C)C(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C22H19N3O2/c1-3-13(2)22(27)24-10-8-14-12-18(26)21-19-16(9-11-23-21)15-6-4-5-7-17(15)25-20(14)19/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,27)/b13-3+
InChIKeyHHKHSULUYWEWMN-QLKAYGNNSA-N
XLogP3.84
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide (CID 10043879) is (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide is C/C=C(\C)C(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13.
What is the InChIKey of (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide?
The InChIKey is HHKHSULUYWEWMN-QLKAYGNNSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-3-13(2)22(27)24-10-8-14-12-18(26)21-19-16(9-11-23-21)15-6-4-5-7-17(15)25-20(14)19/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,27)/b13-3+.
What are the key properties of (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide?
(E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide has a molecular weight of 357.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide is sourced from PubChem (CID 10043879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).