1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

C30H31ClN4O2 — CID 10994871

IUPAC1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESCc1cn(C)c2c(Cl)cc3c(c12)C(C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1)c1ncccc1CC3
InChIInChI=1S/C30H31ClN4O2/c1-19-18-33(2)30-24(31)17-23-6-5-22-4-3-11-32-29(22)28(27(23)26(19)30)21-9-12-34(13-10-21)25(36)16-20-7-14-35(37)15-8-20/h3-4,7-8,11,14-15,17-18,21,28H,5-6,9-10,12-13,16H2,1-2H3
InChIKeyIMDFKXWJJPQADE-UHFFFAOYSA-N
MW515.06 g/mol
LogP4.88
Rot. Bonds3

About 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (PubChem CID 10994871) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
PubChem CID10994871
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC Name1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESCc1cn(C)c2c(Cl)cc3c(c12)C(C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1)c1ncccc1CC3
InChIInChI=1S/C30H31ClN4O2/c1-19-18-33(2)30-24(31)17-23-6-5-22-4-3-11-32-29(22)28(27(23)26(19)30)21-9-12-34(13-10-21)25(36)16-20-7-14-35(37)15-8-20/h3-4,7-8,11,14-15,17-18,21,28H,5-6,9-10,12-13,16H2,1-2H3
InChIKeyIMDFKXWJJPQADE-UHFFFAOYSA-N
XLogP4.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The IUPAC name of 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (CID 10994871) is 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone.
What is the SMILES notation for 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The canonical SMILES for 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is Cc1cn(C)c2c(Cl)cc3c(c12)C(C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1)c1ncccc1CC3.
What is the InChIKey of 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The InChIKey is IMDFKXWJJPQADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-19-18-33(2)30-24(31)17-23-6-5-22-4-3-11-32-29(22)28(27(23)26(19)30)21-9-12-34(13-10-21)25(36)16-20-7-14-35(37)15-8-20/h3-4,7-8,11,14-15,17-18,21,28H,5-6,9-10,12-13,16H2,1-2H3.
What are the key properties of 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone has a molecular weight of 515.06 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 10994871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).