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

C30H39BrClN5O — CID 23577627

IUPAC1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIInChI=1S/C30H39BrClN5O/c31-24-18-23-2-1-22-19-25(32)3-4-27(22)30(29(23)34-20-24)37-11-7-26(8-12-37)35-13-15-36(16-14-35)28(38)17-21-5-9-33-10-6-21/h3-4,18-21,26,30,33H,1-2,5-17H2
InChIKeyKRFQHIKJKDDHNH-UHFFFAOYSA-N
MW601.03 g/mol
LogP4.68
Rot. Bonds4

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

1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 23577627) has the molecular formula C30H39BrClN5O and a molecular weight of 601.03 g/mol. Its IUPAC name is 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID23577627
Molecular FormulaC30H39BrClN5O
Molecular Weight601.03 g/mol
Exact Mass599.20
IUPAC Name1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIInChI=1S/C30H39BrClN5O/c31-24-18-23-2-1-22-19-25(32)3-4-27(22)30(29(23)34-20-24)37-11-7-26(8-12-37)35-13-15-36(16-14-35)28(38)17-21-5-9-33-10-6-21/h3-4,18-21,26,30,33H,1-2,5-17H2
InChIKeyKRFQHIKJKDDHNH-UHFFFAOYSA-N
XLogP4.68
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.03
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone (CID 23577627) is 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)N1CCN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1.
What is the InChIKey of 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is KRFQHIKJKDDHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrClN5O/c31-24-18-23-2-1-22-19-25(32)3-4-27(22)30(29(23)34-20-24)37-11-7-26(8-12-37)35-13-15-36(16-14-35)28(38)17-21-5-9-33-10-6-21/h3-4,18-21,26,30,33H,1-2,5-17H2.
What are the key properties of 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 601.03 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 23577627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).