[4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid

C25H29BBrCl2N3O — CID 23577582

IUPAC[4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C2CCN(C3c4ccc(Cl)cc4C=C(Br)c4cc(Cl)cnc43)CC2)CC1
InChIInChI=1S/C25H29BBrCl2N3O/c1-26(33)32-10-6-17(7-11-32)16-4-8-31(9-5-16)25-21-3-2-19(28)12-18(21)13-23(27)22-14-20(29)15-30-24(22)25/h2-3,12-17,25,33H,4-11H2,1H3
InChIKeyLAMWSHZGDNBNFU-UHFFFAOYSA-N
MW549.15 g/mol
LogP6.22
Rot. Bonds3

About [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid

[4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 23577582) has the molecular formula C25H29BBrCl2N3O and a molecular weight of 549.15 g/mol. Its IUPAC name is [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid
PubChem CID23577582
Molecular FormulaC25H29BBrCl2N3O
Molecular Weight549.15 g/mol
Exact Mass547.10
IUPAC Name[4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C2CCN(C3c4ccc(Cl)cc4C=C(Br)c4cc(Cl)cnc43)CC2)CC1
InChIInChI=1S/C25H29BBrCl2N3O/c1-26(33)32-10-6-17(7-11-32)16-4-8-31(9-5-16)25-21-3-2-19(28)12-18(21)13-23(27)22-14-20(29)15-30-24(22)25/h2-3,12-17,25,33H,4-11H2,1H3
InChIKeyLAMWSHZGDNBNFU-UHFFFAOYSA-N
XLogP6.22
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.15
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid (CID 23577582) is [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(C2CCN(C3c4ccc(Cl)cc4C=C(Br)c4cc(Cl)cnc43)CC2)CC1.
What is the InChIKey of [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is LAMWSHZGDNBNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BBrCl2N3O/c1-26(33)32-10-6-17(7-11-32)16-4-8-31(9-5-16)25-21-3-2-19(28)12-18(21)13-23(27)22-14-20(29)15-30-24(22)25/h2-3,12-17,25,33H,4-11H2,1H3.
What are the key properties of [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid?
[4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 549.15 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(9-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-4-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 23577582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).