(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide

C23H28Cl2N4O2 — CID 22397596

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C2CN(C)CC1CN(C)C2
InChIInChI=1S/C23H28Cl2N4O2/c1-28-10-15-12-29(2)13-16(11-28)22(15)27-23(30)21(31-3)6-4-5-17-7-14-8-18(24)19(25)9-20(14)26-17/h4-9,15-16,22,26H,10-13H2,1-3H3,(H,27,30)/b5-4+,21-6-
InChIKeyYIKHZCFWRWIEEJ-LXMZQHMWSA-N
MW463.41 g/mol
LogP3.63
Rot. Bonds5

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 22397596) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide
PubChem CID22397596
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C2CN(C)CC1CN(C)C2
InChIInChI=1S/C23H28Cl2N4O2/c1-28-10-15-12-29(2)13-16(11-28)22(15)27-23(30)21(31-3)6-4-5-17-7-14-8-18(24)19(25)9-20(14)26-17/h4-9,15-16,22,26H,10-13H2,1-3H3,(H,27,30)/b5-4+,21-6-
InChIKeyYIKHZCFWRWIEEJ-LXMZQHMWSA-N
XLogP3.63
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide (CID 22397596) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C2CN(C)CC1CN(C)C2.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide?
The InChIKey is YIKHZCFWRWIEEJ-LXMZQHMWSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2/c1-28-10-15-12-29(2)13-16(11-28)22(15)27-23(30)21(31-3)6-4-5-17-7-14-8-18(24)19(25)9-20(14)26-17/h4-9,15-16,22,26H,10-13H2,1-3H3,(H,27,30)/b5-4+,21-6-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide has a molecular weight of 463.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-(3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl)-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 22397596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).