(1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide

C25H30BrN3O3S — CID 168875570

IUPAC(1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide
SMILESO=C1N[C@@H]2C[C@@H](S(=O)(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@@H]2c2c(Br)cccc21
InChIInChI=1S/C25H30BrN3O3S/c26-20-8-4-7-19-23(20)24-21(28-25(19)30)15-22(24)33(31,32)27-12-9-17-10-13-29(14-11-17)16-18-5-2-1-3-6-18/h1-8,17,21-22,24,27H,9-16H2,(H,28,30)/t21-,22-,24-/m1/s1
InChIKeyHHLCPCHBCLBFMM-CQOQZXRMSA-N
MW532.50 g/mol
LogP3.64
Rot. Bonds7

About (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide

(1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide (PubChem CID 168875570) has the molecular formula C25H30BrN3O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide.

Molecular Properties

Compound Name(1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide
PubChem CID168875570
Molecular FormulaC25H30BrN3O3S
Molecular Weight532.50 g/mol
Exact Mass531.12
IUPAC Name(1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide
SMILESO=C1N[C@@H]2C[C@@H](S(=O)(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@@H]2c2c(Br)cccc21
InChIInChI=1S/C25H30BrN3O3S/c26-20-8-4-7-19-23(20)24-21(28-25(19)30)15-22(24)33(31,32)27-12-9-17-10-13-29(14-11-17)16-18-5-2-1-3-6-18/h1-8,17,21-22,24,27H,9-16H2,(H,28,30)/t21-,22-,24-/m1/s1
InChIKeyHHLCPCHBCLBFMM-CQOQZXRMSA-N
XLogP3.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide with MolForge

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Related Compounds

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CID 58188845
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(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
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CID 40562452
(1S,3R,4R)-3-amino-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155509004
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Frequently Asked Questions

What is the IUPAC name of (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide?
The IUPAC name of (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide (CID 168875570) is (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide.
What is the SMILES notation for (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide?
The canonical SMILES for (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide is O=C1N[C@@H]2C[C@@H](S(=O)(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@@H]2c2c(Br)cccc21.
What is the InChIKey of (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide?
The InChIKey is HHLCPCHBCLBFMM-CQOQZXRMSA-N. The full InChI is InChI=1S/C25H30BrN3O3S/c26-20-8-4-7-19-23(20)24-21(28-25(19)30)15-22(24)33(31,32)27-12-9-17-10-13-29(14-11-17)16-18-5-2-1-3-6-18/h1-8,17,21-22,24,27H,9-16H2,(H,28,30)/t21-,22-,24-/m1/s1.
What are the key properties of (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide?
(1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide has a molecular weight of 532.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2aR,8bR)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-bromo-4-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[c]isoquinoline-1-sulfonamide is sourced from PubChem (CID 168875570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).