3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide

C19H21N5O2 — CID 67156541

IUPAC3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide
SMILESC[C@H]1COCc2nc3c(N)nc4cc(C=CC(=O)N(C)C)ccc4c3n21
InChIInChI=1S/C19H21N5O2/c1-11-9-26-10-15-22-17-18(24(11)15)13-6-4-12(5-7-16(25)23(2)3)8-14(13)21-19(17)20/h4-8,11H,9-10H2,1-3H3,(H2,20,21)/t11-/m0/s1
InChIKeyZKNASHFKDZXXPW-NSHDSACASA-N
MW351.41 g/mol
LogP2.36
Rot. Bonds2

About 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide

3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide (PubChem CID 67156541) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide
PubChem CID67156541
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide
SMILESC[C@H]1COCc2nc3c(N)nc4cc(C=CC(=O)N(C)C)ccc4c3n21
InChIInChI=1S/C19H21N5O2/c1-11-9-26-10-15-22-17-18(24(11)15)13-6-4-12(5-7-16(25)23(2)3)8-14(13)21-19(17)20/h4-8,11H,9-10H2,1-3H3,(H2,20,21)/t11-/m0/s1
InChIKeyZKNASHFKDZXXPW-NSHDSACASA-N
XLogP2.36
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide (CID 67156541) is 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide is C[C@H]1COCc2nc3c(N)nc4cc(C=CC(=O)N(C)C)ccc4c3n21.
What is the InChIKey of 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is ZKNASHFKDZXXPW-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N5O2/c1-11-9-26-10-15-22-17-18(24(11)15)13-6-4-12(5-7-16(25)23(2)3)8-14(13)21-19(17)20/h4-8,11H,9-10H2,1-3H3,(H2,20,21)/t11-/m0/s1.
What are the key properties of 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide?
3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(16S)-9-amino-16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 67156541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).