1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

C26H23ClIN3O — CID 10602865

IUPAC1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(I)cnc32)CC1
InChIInChI=1S/C26H23ClIN3O/c27-21-3-4-23-19(14-21)1-2-20-15-22(28)16-30-26(20)25(23)18-7-11-31(12-8-18)24(32)13-17-5-9-29-10-6-17/h3-6,9-10,14-16H,1-2,7-8,11-13H2
InChIKeyMPTURSPBHFWZFL-UHFFFAOYSA-N
MW555.85 g/mol
LogP5.50
Rot. Bonds2

About 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 10602865) has the molecular formula C26H23ClIN3O and a molecular weight of 555.85 g/mol. Its IUPAC name is 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID10602865
Molecular FormulaC26H23ClIN3O
Molecular Weight555.85 g/mol
Exact Mass555.06
IUPAC Name1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(I)cnc32)CC1
InChIInChI=1S/C26H23ClIN3O/c27-21-3-4-23-19(14-21)1-2-20-15-22(28)16-30-26(20)25(23)18-7-11-31(12-8-18)24(32)13-17-5-9-29-10-6-17/h3-6,9-10,14-16H,1-2,7-8,11-13H2
InChIKeyMPTURSPBHFWZFL-UHFFFAOYSA-N
XLogP5.50
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (CID 10602865) is 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(I)cnc32)CC1.
What is the InChIKey of 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is MPTURSPBHFWZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClIN3O/c27-21-3-4-23-19(14-21)1-2-20-15-22(28)16-30-26(20)25(23)18-7-11-31(12-8-18)24(32)13-17-5-9-29-10-6-17/h3-6,9-10,14-16H,1-2,7-8,11-13H2.
What are the key properties of 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 555.85 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 10602865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).