(2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-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

C24H21Cl2N3 — CID 86342739

IUPAC(2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-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
SMILESCc1c2c(cn1C)[C@]1(C)c3cc(Cl)ccc3N(C)[C@@H]1c1[nH]c3ccc(Cl)cc3c1-2
InChIInChI=1S/C24H21Cl2N3/c1-12-20-17(11-28(12)3)24(2)16-10-14(26)6-8-19(16)29(4)23(24)22-21(20)15-9-13(25)5-7-18(15)27-22/h5-11,23,27H,1-4H3/t23-,24+/m1/s1
InChIKeyKAAWANRWHLWZFV-RPWUZVMVSA-N
MW422.36 g/mol
LogP6.60
Rot. Bonds

About (2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-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-3,10,13,14-tetramethyl-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 86342739) has the molecular formula C24H21Cl2N3 and a molecular weight of 422.36 g/mol. Its IUPAC name is (2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-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-3,10,13,14-tetramethyl-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 CID86342739
Molecular FormulaC24H21Cl2N3
Molecular Weight422.36 g/mol
Exact Mass421.11
IUPAC Name(2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-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
SMILESCc1c2c(cn1C)[C@]1(C)c3cc(Cl)ccc3N(C)[C@@H]1c1[nH]c3ccc(Cl)cc3c1-2
InChIInChI=1S/C24H21Cl2N3/c1-12-20-17(11-28(12)3)24(2)16-10-14(26)6-8-19(16)29(4)23(24)22-21(20)15-9-13(25)5-7-18(15)27-22/h5-11,23,27H,1-4H3/t23-,24+/m1/s1
InChIKeyKAAWANRWHLWZFV-RPWUZVMVSA-N
XLogP6.60
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 56.60
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-3,10,13,14-tetramethyl-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-3,10,13,14-tetramethyl-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-3,10,13,14-tetramethyl-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 86342739) is (2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-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-3,10,13,14-tetramethyl-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-3,10,13,14-tetramethyl-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 Cc1c2c(cn1C)[C@]1(C)c3cc(Cl)ccc3N(C)[C@@H]1c1[nH]c3ccc(Cl)cc3c1-2.
What is the InChIKey of (2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-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 KAAWANRWHLWZFV-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H21Cl2N3/c1-12-20-17(11-28(12)3)24(2)16-10-14(26)6-8-19(16)29(4)23(24)22-21(20)15-9-13(25)5-7-18(15)27-22/h5-11,23,27H,1-4H3/t23-,24+/m1/s1.
What are the key properties of (2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-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-3,10,13,14-tetramethyl-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 422.36 g/mol, XLogP of 6.60, 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-3,10,13,14-tetramethyl-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 86342739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).