3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile

C26H22N4O3 — CID 5327849

IUPAC3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile
SMILESCOc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)CNC3=O
InChIInChI=1S/C26H22N4O3/c1-29-19-7-5-14(32-2)11-16(19)22-23-18(13-28-26(23)31)21-17-12-15(33-3)6-8-20(17)30(10-4-9-27)25(21)24(22)29/h5-8,11-12H,4,10,13H2,1-3H3,(H,28,31)
InChIKeyFZZDUVAXHUWJEJ-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.61
Rot. Bonds4

About 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile

3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile (PubChem CID 5327849) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile
PubChem CID5327849
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile
SMILESCOc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)CNC3=O
InChIInChI=1S/C26H22N4O3/c1-29-19-7-5-14(32-2)11-16(19)22-23-18(13-28-26(23)31)21-17-12-15(33-3)6-8-20(17)30(10-4-9-27)25(21)24(22)29/h5-8,11-12H,4,10,13H2,1-3H3,(H,28,31)
InChIKeyFZZDUVAXHUWJEJ-UHFFFAOYSA-N
XLogP4.61
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile?
The IUPAC name of 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile (CID 5327849) is 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile.
What is the SMILES notation for 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile?
The canonical SMILES for 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile is COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)CNC3=O.
What is the InChIKey of 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile?
The InChIKey is FZZDUVAXHUWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-29-19-7-5-14(32-2)11-16(19)22-23-18(13-28-26(23)31)21-17-12-15(33-3)6-8-20(17)30(10-4-9-27)25(21)24(22)29/h5-8,11-12H,4,10,13H2,1-3H3,(H,28,31).
What are the key properties of 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile?
3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile has a molecular weight of 438.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,19-dimethoxy-23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)propanenitrile is sourced from PubChem (CID 5327849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).