1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone

C26H32BrClN4O — CID 10768592

IUPAC1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
SMILESCN1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1
InChIInChI=1S/C26H32BrClN4O/c1-30-8-2-3-18(17-30)13-24(33)31-9-11-32(12-10-31)26-23-7-6-22(28)15-19(23)4-5-20-14-21(27)16-29-25(20)26/h6-7,14-16,18,26H,2-5,8-13,17H2,1H3
InChIKeyPUHMESLJVPPQNX-UHFFFAOYSA-N
MW531.93 g/mol
LogP4.56
Rot. Bonds3

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone (PubChem CID 10768592) has the molecular formula C26H32BrClN4O and a molecular weight of 531.93 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
PubChem CID10768592
Molecular FormulaC26H32BrClN4O
Molecular Weight531.93 g/mol
Exact Mass530.14
IUPAC Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
SMILESCN1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1
InChIInChI=1S/C26H32BrClN4O/c1-30-8-2-3-18(17-30)13-24(33)31-9-11-32(12-10-31)26-23-7-6-22(28)15-19(23)4-5-20-14-21(27)16-29-25(20)26/h6-7,14-16,18,26H,2-5,8-13,17H2,1H3
InChIKeyPUHMESLJVPPQNX-UHFFFAOYSA-N
XLogP4.56
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.93
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

Lonafarnib
CID 148195
Sch 37370
CID 60680
4-{2-[4-(3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-B]pyridin-11-YL)piperidin-1-YL]-2-oxoethyl}piperidine-1-carboxamide
CID 9852353
Sch 40338
CID 9950564
4-[2-[4-[(2S)-6,15-Dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10146069
4-(2-{4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 9809539
Sch-44342
CID 9845545
4-(2-{4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 9917374
4-[2-(4-{6-Bromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}piperazin-1-yl)-2-oxoethyl]piperidine-1-carboxamide
CID 9959504
4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperazin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 10054901
N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10122788
4-(2-{4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-1-oxidopyridin-1-ium
CID 9873605

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone?
The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone (CID 10768592) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone.
What is the SMILES notation for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone?
The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone is CN1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1.
What is the InChIKey of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone?
The InChIKey is PUHMESLJVPPQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrClN4O/c1-30-8-2-3-18(17-30)13-24(33)31-9-11-32(12-10-31)26-23-7-6-22(28)15-19(23)4-5-20-14-21(27)16-29-25(20)26/h6-7,14-16,18,26H,2-5,8-13,17H2,1H3.
What are the key properties of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone?
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone has a molecular weight of 531.93 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone is sourced from PubChem (CID 10768592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).