1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile

C24H23N5O4 — CID 137321155

IUPAC1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile
SMILESCC[C@H](C(=O)N1CC(C#N)C1)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C24H23N5O4/c1-4-18(24(31)28-11-13(9-25)12-28)29-21-14-5-6-26-22(14)27-10-17(21)15-7-19(32-2)20(33-3)8-16(15)23(29)30/h5-8,10,13,18H,4,11-12H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyZDNBWZRRFSXDFS-GOSISDBHSA-N
MW445.48 g/mol
LogP2.98
Rot. Bonds5

About 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile

1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile (PubChem CID 137321155) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile
PubChem CID137321155
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile
SMILESCC[C@H](C(=O)N1CC(C#N)C1)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C24H23N5O4/c1-4-18(24(31)28-11-13(9-25)12-28)29-21-14-5-6-26-22(14)27-10-17(21)15-7-19(32-2)20(33-3)8-16(15)23(29)30/h5-8,10,13,18H,4,11-12H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyZDNBWZRRFSXDFS-GOSISDBHSA-N
XLogP2.98
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

JAK inhibitor 17b
CID 137321156
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58438607
9-Cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 138585023
3-[(3R)-3-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 138585027
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
CID 138584993
CID 138584993
9-Cyclohexyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 138585033
1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile
CID 138585069
Methyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)acetate
CID 138585070
(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 138585074
4,5-Dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 138585111
Ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate
CID 138585129

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile (CID 137321155) is 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile is CC[C@H](C(=O)N1CC(C#N)C1)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21.
What is the InChIKey of 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile?
The InChIKey is ZDNBWZRRFSXDFS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-4-18(24(31)28-11-13(9-25)12-28)29-21-14-5-6-26-22(14)27-10-17(21)15-7-19(32-2)20(33-3)8-16(15)23(29)30/h5-8,10,13,18H,4,11-12H2,1-3H3,(H,26,27)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile?
1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile has a molecular weight of 445.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 137321155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).