4-(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)butanenitrile

C26H20N4O3 — CID 5327861

IUPAC4-(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)butanenitrile
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCCC#N)c4c1n2C)C(=O)NC3=O
InChIInChI=1S/C26H20N4O3/c1-29-17-10-9-14(33-2)13-16(17)20-22-21(25(31)28-26(22)32)19-15-7-3-4-8-18(15)30(12-6-5-11-27)24(19)23(20)29/h3-4,7-10,13H,5-6,12H2,1-2H3,(H,28,31,32)
InChIKeyGNDQZUHGDSHJEI-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.64
Rot. Bonds4

About 4-(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)butanenitrile

4-(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)butanenitrile (PubChem CID 5327861) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-(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)butanenitrile.

Molecular Properties

Compound Name4-(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)butanenitrile
PubChem CID5327861
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name4-(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)butanenitrile
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCCC#N)c4c1n2C)C(=O)NC3=O
InChIInChI=1S/C26H20N4O3/c1-29-17-10-9-14(33-2)13-16(17)20-22-21(25(31)28-26(22)32)19-15-7-3-4-8-18(15)30(12-6-5-11-27)24(19)23(20)29/h3-4,7-10,13H,5-6,12H2,1-2H3,(H,28,31,32)
InChIKeyGNDQZUHGDSHJEI-UHFFFAOYSA-N
XLogP4.64
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(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)butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(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)butanenitrile?
The IUPAC name of 4-(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)butanenitrile (CID 5327861) is 4-(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)butanenitrile.
What is the SMILES notation for 4-(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)butanenitrile?
The canonical SMILES for 4-(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)butanenitrile is COc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCCC#N)c4c1n2C)C(=O)NC3=O.
What is the InChIKey of 4-(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)butanenitrile?
The InChIKey is GNDQZUHGDSHJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-29-17-10-9-14(33-2)13-16(17)20-22-21(25(31)28-26(22)32)19-15-7-3-4-8-18(15)30(12-6-5-11-27)24(19)23(20)29/h3-4,7-10,13H,5-6,12H2,1-2H3,(H,28,31,32).
What are the key properties of 4-(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)butanenitrile?
4-(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)butanenitrile has a molecular weight of 436.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(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)butanenitrile is sourced from PubChem (CID 5327861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).