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

C22H17Cl2N3 — CID 86342741

IUPAC(2S,10R)-7,19-dichloro-3,10-dimethyl-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)c3c[nH]cc3-c3c([nH]c4ccc(Cl)cc34)[C@@H]12
InChIInChI=1S/C22H17Cl2N3/c1-22-15-8-12(24)4-6-18(15)27(2)21(22)20-19(14-9-25-10-16(14)22)13-7-11(23)3-5-17(13)26-20/h3-10,21,25-26H,1-2H3/t21-,22+/m1/s1
InChIKeyLDQFIYNIQYYGSV-YADHBBJMSA-N
MW394.31 g/mol
LogP6.28
Rot. Bonds

About (2S,10R)-7,19-dichloro-3,10-dimethyl-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-dimethyl-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 86342741) has the molecular formula C22H17Cl2N3 and a molecular weight of 394.31 g/mol. Its IUPAC name is (2S,10R)-7,19-dichloro-3,10-dimethyl-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-dimethyl-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 CID86342741
Molecular FormulaC22H17Cl2N3
Molecular Weight394.31 g/mol
Exact Mass393.08
IUPAC Name(2S,10R)-7,19-dichloro-3,10-dimethyl-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)c3c[nH]cc3-c3c([nH]c4ccc(Cl)cc34)[C@@H]12
InChIInChI=1S/C22H17Cl2N3/c1-22-15-8-12(24)4-6-18(15)27(2)21(22)20-19(14-9-25-10-16(14)22)13-7-11(23)3-5-17(13)26-20/h3-10,21,25-26H,1-2H3/t21-,22+/m1/s1
InChIKeyLDQFIYNIQYYGSV-YADHBBJMSA-N
XLogP6.28
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 56.28
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-dimethyl-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-dimethyl-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-dimethyl-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 86342741) is (2S,10R)-7,19-dichloro-3,10-dimethyl-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-dimethyl-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-dimethyl-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)c3c[nH]cc3-c3c([nH]c4ccc(Cl)cc34)[C@@H]12.
What is the InChIKey of (2S,10R)-7,19-dichloro-3,10-dimethyl-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 LDQFIYNIQYYGSV-YADHBBJMSA-N. The full InChI is InChI=1S/C22H17Cl2N3/c1-22-15-8-12(24)4-6-18(15)27(2)21(22)20-19(14-9-25-10-16(14)22)13-7-11(23)3-5-17(13)26-20/h3-10,21,25-26H,1-2H3/t21-,22+/m1/s1.
What are the key properties of (2S,10R)-7,19-dichloro-3,10-dimethyl-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-dimethyl-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 394.31 g/mol, XLogP of 6.28, 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-dimethyl-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 86342741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).