(2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene

C23H19Cl2N3 — CID 86342557

IUPAC(2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene
SMILESCN1c2ccc(Cl)cc2[C@@]2(C)c3cn(C)cc3-c3c([nH]c4ccc(Cl)cc34)[C@@H]12
InChIInChI=1S/C23H19Cl2N3/c1-23-16-9-13(25)5-7-19(16)28(3)22(23)21-20(15-10-27(2)11-17(15)23)14-8-12(24)4-6-18(14)26-21/h4-11,22,26H,1-3H3/t22-,23+/m1/s1
InChIKeyVOENECZXFQZIKA-PKTZIBPZSA-N
MW408.33 g/mol
LogP6.29
Rot. Bonds

About (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene

(2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene (PubChem CID 86342557) has the molecular formula C23H19Cl2N3 and a molecular weight of 408.33 g/mol. Its IUPAC name is (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene.

Molecular Properties

Compound Name(2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene
PubChem CID86342557
Molecular FormulaC23H19Cl2N3
Molecular Weight408.33 g/mol
Exact Mass407.10
IUPAC Name(2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene
SMILESCN1c2ccc(Cl)cc2[C@@]2(C)c3cn(C)cc3-c3c([nH]c4ccc(Cl)cc34)[C@@H]12
InChIInChI=1S/C23H19Cl2N3/c1-23-16-9-13(25)5-7-19(16)28(3)22(23)21-20(15-10-27(2)11-17(15)23)14-8-12(24)4-6-18(14)26-21/h4-11,22,26H,1-3H3/t22-,23+/m1/s1
InChIKeyVOENECZXFQZIKA-PKTZIBPZSA-N
XLogP6.29
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene?
The IUPAC name of (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene (CID 86342557) is (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene.
What is the SMILES notation for (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene?
The canonical SMILES for (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene is CN1c2ccc(Cl)cc2[C@@]2(C)c3cn(C)cc3-c3c([nH]c4ccc(Cl)cc34)[C@@H]12.
What is the InChIKey of (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene?
The InChIKey is VOENECZXFQZIKA-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H19Cl2N3/c1-23-16-9-13(25)5-7-19(16)28(3)22(23)21-20(15-10-27(2)11-17(15)23)14-8-12(24)4-6-18(14)26-21/h4-11,22,26H,1-3H3/t22-,23+/m1/s1.
What are the key properties of (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene?
(2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene has a molecular weight of 408.33 g/mol, XLogP of 6.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-7,19-dichloro-3,10,13-trimethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene is sourced from PubChem (CID 86342557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).