3-(7,19-dihydroxy-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

C24H18N4O3 — CID 5327850

IUPAC3-(7,19-dihydroxy-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
SMILESCn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5n(CCC#N)c4c21)CNC3=O
InChIInChI=1S/C24H18N4O3/c1-27-17-5-3-12(29)9-14(17)20-21-16(11-26-24(21)31)19-15-10-13(30)4-6-18(15)28(8-2-7-25)23(19)22(20)27/h3-6,9-10,29-30H,2,8,11H2,1H3,(H,26,31)
InChIKeyDQIAGGKYNXANEY-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.01
Rot. Bonds2

About 3-(7,19-dihydroxy-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-dihydroxy-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 5327850) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-(7,19-dihydroxy-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-dihydroxy-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 CID5327850
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name3-(7,19-dihydroxy-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
SMILESCn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5n(CCC#N)c4c21)CNC3=O
InChIInChI=1S/C24H18N4O3/c1-27-17-5-3-12(29)9-14(17)20-21-16(11-26-24(21)31)19-15-10-13(30)4-6-18(15)28(8-2-7-25)23(19)22(20)27/h3-6,9-10,29-30H,2,8,11H2,1H3,(H,26,31)
InChIKeyDQIAGGKYNXANEY-UHFFFAOYSA-N
XLogP4.01
TPSA103.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(7,19-dihydroxy-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-dihydroxy-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-dihydroxy-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 5327850) is 3-(7,19-dihydroxy-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-dihydroxy-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-dihydroxy-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 Cn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5n(CCC#N)c4c21)CNC3=O.
What is the InChIKey of 3-(7,19-dihydroxy-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 DQIAGGKYNXANEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-27-17-5-3-12(29)9-14(17)20-21-16(11-26-24(21)31)19-15-10-13(30)4-6-18(15)28(8-2-7-25)23(19)22(20)27/h3-6,9-10,29-30H,2,8,11H2,1H3,(H,26,31).
What are the key properties of 3-(7,19-dihydroxy-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-dihydroxy-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 410.43 g/mol, XLogP of 4.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,19-dihydroxy-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 5327850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).