3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile

C25H18N4O3 — CID 5327859

IUPAC3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCC#N)c4c1n2C)C(=O)NC3=O
InChIInChI=1S/C25H18N4O3/c1-28-16-9-8-13(32-2)12-15(16)19-21-20(24(30)27-25(21)31)18-14-6-3-4-7-17(14)29(11-5-10-26)23(18)22(19)28/h3-4,6-9,12H,5,11H2,1-2H3,(H,27,30,31)
InChIKeyPEOZZOXITWVDCH-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.25
Rot. Bonds3

About 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile

3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile (PubChem CID 5327859) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile
PubChem CID5327859
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCC#N)c4c1n2C)C(=O)NC3=O
InChIInChI=1S/C25H18N4O3/c1-28-16-9-8-13(32-2)12-15(16)19-21-20(24(30)27-25(21)31)18-14-6-3-4-7-17(14)29(11-5-10-26)23(18)22(19)28/h3-4,6-9,12H,5,11H2,1-2H3,(H,27,30,31)
InChIKeyPEOZZOXITWVDCH-UHFFFAOYSA-N
XLogP4.25
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile?
The IUPAC name of 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile (CID 5327859) is 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile.
What is the SMILES notation for 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile?
The canonical SMILES for 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile is COc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCC#N)c4c1n2C)C(=O)NC3=O.
What is the InChIKey of 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile?
The InChIKey is PEOZZOXITWVDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-28-16-9-8-13(32-2)12-15(16)19-21-20(24(30)27-25(21)31)18-14-6-3-4-7-17(14)29(11-5-10-26)23(18)22(19)28/h3-4,6-9,12H,5,11H2,1-2H3,(H,27,30,31).
What are the key properties of 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile?
3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile has a molecular weight of 422.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(19-methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-3-yl)propanenitrile is sourced from PubChem (CID 5327859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).