2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one

C31H43N3O — CID 69448723

IUPAC2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Cc1ccccc1)C(=O)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C31H43N3O/c1-24(2)30(22-25-8-4-3-5-9-25)31(35)34-20-18-33(19-21-34)29-13-12-26-14-16-32(17-15-27(26)23-29)28-10-6-7-11-28/h3-5,8-9,12-13,23-24,28,30H,6-7,10-11,14-22H2,1-2H3
InChIKeyOIXVINYHZCYWGG-UHFFFAOYSA-N
MW473.71 g/mol
LogP5.19
Rot. Bonds6

About 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one

2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 69448723) has the molecular formula C31H43N3O and a molecular weight of 473.71 g/mol. Its IUPAC name is 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID69448723
Molecular FormulaC31H43N3O
Molecular Weight473.71 g/mol
Exact Mass473.34
IUPAC Name2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Cc1ccccc1)C(=O)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C31H43N3O/c1-24(2)30(22-25-8-4-3-5-9-25)31(35)34-20-18-33(19-21-34)29-13-12-26-14-16-32(17-15-27(26)23-29)28-10-6-7-11-28/h3-5,8-9,12-13,23-24,28,30H,6-7,10-11,14-22H2,1-2H3
InChIKeyOIXVINYHZCYWGG-UHFFFAOYSA-N
XLogP5.19
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one (CID 69448723) is 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)C(Cc1ccccc1)C(=O)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1.
What is the InChIKey of 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is OIXVINYHZCYWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O/c1-24(2)30(22-25-8-4-3-5-9-25)31(35)34-20-18-33(19-21-34)29-13-12-26-14-16-32(17-15-27(26)23-29)28-10-6-7-11-28/h3-5,8-9,12-13,23-24,28,30H,6-7,10-11,14-22H2,1-2H3.
What are the key properties of 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one?
2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 473.71 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 69448723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).