N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide

C26H35BrN2O2 — CID 162267917

IUPACN-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide
SMILESO=C(CN1CCC(c2ccccc2)CC1)NC1C(C(=O)C2CC2)CC2CCC(Br)CC21
InChIInChI=1S/C26H35BrN2O2/c27-21-9-8-20-14-23(26(31)19-6-7-19)25(22(20)15-21)28-24(30)16-29-12-10-18(11-13-29)17-4-2-1-3-5-17/h1-5,18-23,25H,6-16H2,(H,28,30)
InChIKeyPUUGEUGLGWQBRU-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.53
Rot. Bonds6

About N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide

N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide (PubChem CID 162267917) has the molecular formula C26H35BrN2O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide
PubChem CID162267917
Molecular FormulaC26H35BrN2O2
Molecular Weight487.48 g/mol
Exact Mass486.19
IUPAC NameN-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide
SMILESO=C(CN1CCC(c2ccccc2)CC1)NC1C(C(=O)C2CC2)CC2CCC(Br)CC21
InChIInChI=1S/C26H35BrN2O2/c27-21-9-8-20-14-23(26(31)19-6-7-19)25(22(20)15-21)28-24(30)16-29-12-10-18(11-13-29)17-4-2-1-3-5-17/h1-5,18-23,25H,6-16H2,(H,28,30)
InChIKeyPUUGEUGLGWQBRU-UHFFFAOYSA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide?
The IUPAC name of N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide (CID 162267917) is N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide?
The canonical SMILES for N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide is O=C(CN1CCC(c2ccccc2)CC1)NC1C(C(=O)C2CC2)CC2CCC(Br)CC21.
What is the InChIKey of N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide?
The InChIKey is PUUGEUGLGWQBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O2/c27-21-9-8-20-14-23(26(31)19-6-7-19)25(22(20)15-21)28-24(30)16-29-12-10-18(11-13-29)17-4-2-1-3-5-17/h1-5,18-23,25H,6-16H2,(H,28,30).
What are the key properties of N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide?
N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide has a molecular weight of 487.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide is sourced from PubChem (CID 162267917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).