3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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

C26H20N4O4 — CID 5327860

IUPAC3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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)C(=O)NC3=O
InChIInChI=1S/C26H20N4O4/c1-29-17-7-5-13(33-2)11-15(17)19-21-22(26(32)28-25(21)31)20-16-12-14(34-3)6-8-18(16)30(10-4-9-27)24(20)23(19)29/h5-8,11-12H,4,10H2,1-3H3,(H,28,31,32)
InChIKeyKDSNLSHGOJHLPI-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.25
Rot. Bonds4

About 3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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-12,14-dioxo-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 5327860) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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-12,14-dioxo-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 CID5327860
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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)C(=O)NC3=O
InChIInChI=1S/C26H20N4O4/c1-29-17-7-5-13(33-2)11-15(17)19-21-22(26(32)28-25(21)31)20-16-12-14(34-3)6-8-18(16)30(10-4-9-27)24(20)23(19)29/h5-8,11-12H,4,10H2,1-3H3,(H,28,31,32)
InChIKeyKDSNLSHGOJHLPI-UHFFFAOYSA-N
XLogP4.25
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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-12,14-dioxo-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-12,14-dioxo-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 5327860) is 3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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-12,14-dioxo-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-12,14-dioxo-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)C(=O)NC3=O.
What is the InChIKey of 3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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 KDSNLSHGOJHLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-29-17-7-5-13(33-2)11-15(17)19-21-22(26(32)28-25(21)31)20-16-12-14(34-3)6-8-18(16)30(10-4-9-27)24(20)23(19)29/h5-8,11-12H,4,10H2,1-3H3,(H,28,31,32).
What are the key properties of 3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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-12,14-dioxo-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 452.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,19-dimethoxy-23-methyl-12,14-dioxo-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 5327860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).