(2S,10R)-7,19-dichloro-3,10,14-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 86342740

IUPAC(2S,10R)-7,19-dichloro-3,10,14-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
SMILESCc1[nH]cc2c1-c1c([nH]c3ccc(Cl)cc13)[C@H]1N(C)c3ccc(Cl)cc3[C@@]21C
InChIInChI=1S/C23H19Cl2N3/c1-11-19-16(10-26-11)23(2)15-9-13(25)5-7-18(15)28(3)22(23)21-20(19)14-8-12(24)4-6-17(14)27-21/h4-10,22,26-27H,1-3H3/t22-,23+/m1/s1
InChIKeyZVEJGLKGBBJKBW-PKTZIBPZSA-N
MW408.33 g/mol
LogP6.59
Rot. Bonds

About (2S,10R)-7,19-dichloro-3,10,14-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-3,10,14-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 86342740) has the molecular formula C23H19Cl2N3 and a molecular weight of 408.33 g/mol. Its IUPAC name is (2S,10R)-7,19-dichloro-3,10,14-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-3,10,14-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 CID86342740
Molecular FormulaC23H19Cl2N3
Molecular Weight408.33 g/mol
Exact Mass407.10
IUPAC Name(2S,10R)-7,19-dichloro-3,10,14-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
SMILESCc1[nH]cc2c1-c1c([nH]c3ccc(Cl)cc13)[C@H]1N(C)c3ccc(Cl)cc3[C@@]21C
InChIInChI=1S/C23H19Cl2N3/c1-11-19-16(10-26-11)23(2)15-9-13(25)5-7-18(15)28(3)22(23)21-20(19)14-8-12(24)4-6-17(14)27-21/h4-10,22,26-27H,1-3H3/t22-,23+/m1/s1
InChIKeyZVEJGLKGBBJKBW-PKTZIBPZSA-N
XLogP6.59
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,10R)-7,19-dichloro-3,10,14-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-3,10,14-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-3,10,14-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 86342740) is (2S,10R)-7,19-dichloro-3,10,14-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-3,10,14-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-3,10,14-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 Cc1[nH]cc2c1-c1c([nH]c3ccc(Cl)cc13)[C@H]1N(C)c3ccc(Cl)cc3[C@@]21C.
What is the InChIKey of (2S,10R)-7,19-dichloro-3,10,14-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 ZVEJGLKGBBJKBW-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H19Cl2N3/c1-11-19-16(10-26-11)23(2)15-9-13(25)5-7-18(15)28(3)22(23)21-20(19)14-8-12(24)4-6-17(14)27-21/h4-10,22,26-27H,1-3H3/t22-,23+/m1/s1.
What are the key properties of (2S,10R)-7,19-dichloro-3,10,14-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-3,10,14-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 6.59, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-7,19-dichloro-3,10,14-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 86342740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).