(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C32H31BrN4O2 — CID 169491186

IUPAC(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H31BrN4O2/c33-23-12-10-22(11-13-23)31-30-26(25-8-4-5-9-27(25)34-30)18-28-32(39)36(20-29(38)37(28)31)24-14-16-35(17-15-24)19-21-6-2-1-3-7-21/h1-13,24,28,31,34H,14-20H2/t28-,31-/m1/s1
InChIKeyVXRODLCQSJHXIT-GRKNLSHJSA-N
MW583.53 g/mol
LogP5.28
Rot. Bonds4

About (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 169491186) has the molecular formula C32H31BrN4O2 and a molecular weight of 583.53 g/mol. Its IUPAC name is (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID169491186
Molecular FormulaC32H31BrN4O2
Molecular Weight583.53 g/mol
Exact Mass582.16
IUPAC Name(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H31BrN4O2/c33-23-12-10-22(11-13-23)31-30-26(25-8-4-5-9-27(25)34-30)18-28-32(39)36(20-29(38)37(28)31)24-14-16-35(17-15-24)19-21-6-2-1-3-7-21/h1-13,24,28,31,34H,14-20H2/t28-,31-/m1/s1
InChIKeyVXRODLCQSJHXIT-GRKNLSHJSA-N
XLogP5.28
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 169491186) is (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is VXRODLCQSJHXIT-GRKNLSHJSA-N. The full InChI is InChI=1S/C32H31BrN4O2/c33-23-12-10-22(11-13-23)31-30-26(25-8-4-5-9-27(25)34-30)18-28-32(39)36(20-29(38)37(28)31)24-14-16-35(17-15-24)19-21-6-2-1-3-7-21/h1-13,24,28,31,34H,14-20H2/t28-,31-/m1/s1.
What are the key properties of (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 583.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 169491186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).